MOLECULAR MECHANICS (MM3) - CALCULATIONS OF FURAN, VINYL ETHERS, AND RELATED-COMPOUNDS

The structures, conformational energies, and heats of formation of 21 compounds and the vibrational spectra for four molecules (vinyl alcohol, methyl vinyl ether, furan, and p-dioxin) were studied, and parameters were developed for the MM3 force field to describe these compounds. The structures and energies are fit well, but the spectroscopic data are fit less well (average rms error of 86 cm-1 over four compounds).