Near Hartree-Fock molecular wave functions have been computed for several conformations of fluoromethanol using a contracted Gaussian basis set. The computed potential energy curve for the ground state shows a single minimum which corresponds to the conformation in which the polar CF and OH bonds are gauche. The conformation in which these bonds are anticoplanar is the energy maximum. However, in the lowest lying singlet excited state the anticoplanar conformation is an energy minimum and is more stable than the gauche. The canonical molecular orbitals (CMO) have been localized by the method of Edmiston and Ruedenberg. The group sizes derived from the localized molecular orbitals (LMO) have been correlated with the potential curve associated with rotation along the C-0 bond. Analysis of these latter data has provided additional theoretical support for the notion that, in a system containing geminal lone pairs, these jointly behave in a nondirectional manner.
ASJC Scopus subject areas
- Colloid and Surface Chemistry