Molecular mechanics (MM4) study of saturated four-membered ring hydrocarbons

摘要

The MM4 force field has been extended to include cyclobutane and related molecules. Twenty-two compounds were examined. In addition to the structures, energy barriers, and heat of formation studies, the vibrational spectra of four molecules were examined and compared with the available data. Ab initio and density functional theory calculations were also carried out to help to resolve some experimental ambiguities. In general, the MM4 force field gives better results than did MM3.