INQUINOA   21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
Structural and vibrational analysis of thymoquinone
Autor/es:
A. B. RASCHI; E. ROMANO; A. M. BENAVENTE; A. BEN ALTABEF; M. E. TUTTOLOMONDO
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Año: 2010
ISSN:
1386-1425
Resumen:
The molecular structure of 2-isopropyl-5-methyl-1,4-benzoquinone, C6O2H2 (CH3)3CH, has been optimized using methods based on density functional theory (DFT) and Moller–Plesset second-order perturbation theory (MP2). As regards C6O2H2 (CH3)3CH, two populated conformations with C1 (trans) and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. using methods based on density functional theory (DFT) and Moller–Plesset second-order perturbation theory (MP2). As regards C6O2H2 (CH3)3CH, two populated conformations with C1 (trans) and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. 6O2H2 (CH3)3CH, has been optimized using methods based on density functional theory (DFT) and Moller–Plesset second-order perturbation theory (MP2). As regards C6O2H2 (CH3)3CH, two populated conformations with C1 (trans) and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. 6O2H2 (CH3)3CH, two populated conformations with C1 (trans) and Cs (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. s (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C–C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. Furthermore, the infrared spectra for the gas and solid