INQUINOA 21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
Synthesis and vibrational analysis of N-(2 furyl) imidazole
Autor/es:
A. E. LEDESMA; J. ZINCZUK; A. BEN ALTABEF; J. J. LÓPEZ GONZÁLEZ; S. A. BRANDÁN
Revista:
JOURNAL OF RAMAN SPECTROSCOPY
Editorial:
JOHN WILEY & SONS LTD
Referencias:
Año: 2009 vol. 40 p. 1004 - 1010
ISSN:
0377-0486
Resumen:
The N-(2-furyl)-imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclear
magnetic resonance spectroscopies. Theoretical calculations have been carried out by employing the Density Functional Theory
(DFT) method, in order to optimize the geometry of their two conformers in the gas phase and to support the assignments
of the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations were
combined with Scaled Quamtum Mecanic Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values
to the experimental one. Furthermore, Natural Bond Orbital (NBO) and topological properties by Atoms In Molecules (AIM)
calculations were performed to analyze the nature and magnitude of the intramolecular interactions. The result reveals that
two conformers are expected in liquid phase. Copyrightc 2009 John Wiley & Sons, Ltd.
magnetic resonance spectroscopies. Theoretical calculations have been carried out by employing the Density Functional Theory
(DFT) method, in order to optimize the geometry of their two conformers in the gas phase and to support the assignments
of the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations were
combined with Scaled Quamtum Mecanic Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values
to the experimental one. Furthermore, Natural Bond Orbital (NBO) and topological properties by Atoms In Molecules (AIM)
calculations were performed to analyze the nature and magnitude of the intramolecular interactions. The result reveals that
two conformers are expected in liquid phase. Copyrightc 2009 John Wiley & Sons, Ltd.
-furyl)-imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclear
magnetic resonance spectroscopies. Theoretical calculations have been carried out by employing the Density Functional Theory
(DFT) method, in order to optimize the geometry of their two conformers in the gas phase and to support the assignments
of the vibrational bands of 1 to their normal modes. For a complete assignment of the compound, DFT calculations were
combined with Scaled Quamtum Mecanic Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values
to the experimental one. Furthermore, Natural Bond Orbital (NBO) and topological properties by Atoms In Molecules (AIM)
calculations were performed to analyze the nature and magnitude of the intramolecular interactions. The result reveals that
two conformers are expected in liquid phase. Copyrightc 2009 John Wiley & Sons, Ltd.c 2009 John Wiley & Sons, Ltd.
