Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/57920
Type: Artigo de periódico
Title: Theoretical study of the force field and vibrational assignments of acetamide and deuterated analogues
Author: Hase, Y
Abstract: 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.
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Rights: fechado
Identifier DOI: 10.1016/0584-8539(95)01496-9
Date Issue: 1995
Appears in Collections:Unicamp - Artigos e Outros Documentos

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