Molecular mechanics. The MM3 force field for alkenes

Abstract

Abstract 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 .