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

Luís A. E. Batista de Carvalho | Zendy; J.J.C. TeixeiraDias | Zendy; Rui Fausto | Zendy

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

Author(s) -

Luís A. E. Batista de Carvalho,

J.J.C. TeixeiraDias,

Rui Fausto

Publication year - 1990

Publication title -

structural chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.35

H-Index - 46

eISSN - 1572-9001

pISSN - 1040-0400

DOI - 10.1007/bf00674129

Subject(s) - force field (fiction) , molecular mechanics , chemistry , conformational isomerism , internal rotation , field (mathematics) , computational chemistry , molecular dynamics , chemical physics , molecule , quantum mechanics , organic chemistry , physics , mechanical engineering , mathematics , pure mathematics , engineering

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

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