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|Type:||Artigo de periódico|
|Title:||Theoretical study of the force field and vibrational assignments of acetamide and deuterated analogues|
|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.|
|Editor:||Pergamon-elsevier Science Ltd|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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