Comment on 'Relative energies, stereoelectronic interactions, and conformational interconversion in silacycloalkanes

摘要

Relative energies for local minima and transition states on the potential energy surface (PES) of silacylohexane have been calculated at the B3LYP/6-311+G(d,p) level of theory. STQN(path), and intrinsic reaction path (IRC) calculations were used to calculate the lowest-energy pathway for the chair-to-chair interconversion. Both methods gave identical results. An earlier description of the PES of silacyclohexane, derived with the MM3 force field, was confirmed. A different path for the ring inversion of silacyclohexane, proposed in a recent work, is shown to be incorrect. (c) 2006 Wiley Periodicals, Inc. Int J Quantum Chem 106: 1975-1978, 2006.