MM3 calculations of aromatic heterocyclic compounds: sulfur-nitrogen containing molecules

摘要

The MM3 force field has been extended so as to enable calculations to be carried out on aromatic hcterocycles containing sulfur (thiophenc derivatives), open chain analogs, and related compounds which contain one or more nitrogen atoms In addition. Structures are well calculated, as are heats of formation and dipole moments. Vibrational spectra are not well calculated.