Molecular Structure of 1,3,2-Diheterophospholenes in the Gas Phase.Effect of the Nature of Atoms in the Nearest Environment of the Phosphorous Atom on the P-X (X=F,Cl) Bond Length

摘要

Molecular parameters of 2-chloro-5-methyl-1,3,2-oxazaphospholene were repeatedly determined invoking nomempirical quantum-chemical calculations.The molecular has a P-envelope conformation with an axial P-Cl bond.Analysis of the molecular structures of 1,3,2-diheterophospholenes,studied experimentally and predicted by quantum-chemical calculations at different levels of theory is performed.