Steric Consequences on the Conformation of Medium-Sized Rings: Solution NMR, Solid-State Crystallographic, ab Initio Molecular Orbital Calculations, and Molecular Mechanics Studies on Substituted Eight-Membered Organosilicon Ring Systems

摘要

The conformation of the eight-membered membered 12H-dibenzo[d, g][1,3,2]dioxasilocin ring system was investigated both in the solid-state by X-ray crystallography and in solution by NOE experiments. Ab initio Hartree- Fock calculations were performed to licate all stationary points for the unsubstituted 12H-dibenzo[d, g][1,3,2]- dioxasilocin ring system. The MM2~* force field was parametrized to reproduce our ab initio results, and these data were compared to the experimental data.