IQUIR   05412
INSTITUTO DE QUIMICA ROSARIO
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
C. D. Contreras, A. E. Ledesma, J. Zinczuk, S. A. Brandan Structural and vibrational study of 2-benzyl-4,5-dihydro-1H-imidazole
Autor/es:
. D. CONTRERAS, A. E. LEDESMA, J. ZINCZUK, S. A. BRANDAN
Lugar:
Florencia
Reunión:
Congreso; 30 European Congress on Molecular Spectroscopy; 2010
Institución organizadora:
University of Florence
Resumen:
The 2-benzyl-4,5-dihydro-1H-imidazole (1), that is a vasodilator broadly used in hypertensive therapy, has been theoretically studied and its molecular structures are observed in the Figure 1. The infrared and Raman spectra were registered in solid state. The corresponding geometries for the compound were calculated using the Gaussian 03 [1] program at B3LYP theory level. The harmonic vibrational frequencies for the optimized geometries of the compound were calculated using 6-31G* and 6-311++G** basis sets in the approximation of the isolated molecule. Then, for a complete assignment of the IR and Raman spectra, Density Functional Theory (DFT) calculations were combined with Pulay´s Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical wavenumber values to the experimental ones.