Author(s):
Carvalho, L A. E. Batista de 
; Teixeira-Dias, J. J. C. ; Fausto, R.
Date: 1990
Persistent ID: http://hdl.handle.net/10316/18084
Origin: Estudo Geral - Universidade de Coimbra
Document details
A molecular mechanics force field for conformational analysis of aliphatic acyc...
Description
An improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment.
An improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment.
Document Type
Article
Language English
Language English
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