IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Structural and vibrational study of 2-(2’- furyl)-4, 5- 1H-dihydroimidazole
Autor/es:
J. ZINCZUK; S. A. BRANDÁN; O. E. PIRO; A. E. LEDESMA; J. J. LÓPEZ GONZÁLEZ; A. BEN ALTABEF
Revista:
Jounal of Physical Organic Chemistry
Editorial:
John Wiley & Sons
Referencias:
Año: 2009 vol. 21
Resumen:
We have prepared 2-(2’-furyl)-4,5-1H-dihydroimidazole (1) and characterized it by infrared, Raman and multidimensional nuclear magnetic resonance spectroscopies. The crystal and molecular structure of 1 was determined by X-ray diffraction methods. The Density Functional Theory (DFT) and second-order Møller-Plesset Theory (MP2) methods with Pople’s basis set show that two conformers for the title molecule have been theoretically determined in gas phase, and that only one of them, conformer I, is present in the solid phase. The Nuclear Magnetic Resonance (NMR) spectrum observed for 1 was successfully compared with the calculated chemical shifts at B3LYP/6-311++G** level of theory for this conformer. The harmonic vibrational frequencies for the optimized geometry of this latter conformer were calculated at B3LYP/6-311++G** level in the approximation of the isolated molecule. For a complete assignment of the IR and Raman spectra in solid phase of 1, DFT calculations were combined with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones.