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Molecular mechanics. The MM3 force field for alkenes
Author(s) -
Allinger Norman L.,
Li Fanbing,
Yan Liqun
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110708
Subject(s) - force field (fiction) , chemistry , vibrational spectrum , spectral line , field (mathematics) , computational chemistry , root mean square , molecular physics , molecule , physics , mathematics , quantum mechanics , organic chemistry , pure mathematics
The MM3 force field has been extended to include alkenes. Forty‐five compounds were examined, and structures, conformational equilibria, heats of formation, and rotational barriers, were calculated. For a smaller representative group, the vibrational spectra and entropies were also calculated. In general, these quantities, except for the vibrational spectra, agree with available data to approximately within experimental error. The vibrational frequencies for a set of eight well‐assigned structures were calculated to a root‐mean‐square error of 47 cm −1 .