A molecular mechanics force field for conformational analysis of aliphatic acyclic amines

• Autor(a) principal: Carvalho, L. A. E. Batista de
• Data de Publicação: 1990
• Outros Autores: Teixeira-Dias, J. J. C., Fausto, R.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• DOI: 10.1007/BF00674129
• Texto Completo: http://hdl.handle.net/10316/18084; https://doi.org/10.1007/BF00674129

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.