Artículos de revistas
Theoretical study of the force field and vibrational assignments of acetamide and deuterated analogues
Registro en:
Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 51, n. 14, n. 2561, n. 2573, 1995.
1386-1425
WOS:A1995TP60200016
10.1016/0584-8539(95)01496-9
Autor
Hase, Y
Institución
Resumen
The complete harmonic force constants of acetamide have been evaluated by ab initio calculations at the Hartree-Fock level with the 4-31G(d) basis set. The force field was scaled to compensate for the systematic overestimations of the Hartree-Fock-level force constants by empirical factors using the matrix isolation IR spectra of CH3CONH2 and CD3CONH2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH3CONH2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH3COND2, cis-CH3CONHD and trans-CH3CONHD. The effect of cis/trans isomerism of CH3CONHD on the fundamental bands was well reproduced by the calculations. The fundamental vibrations were also predicted for CD3COND2, cis-CD3CONHD and trans-CD3CONHD. 51 14 2561 2573