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

Molecular parameters of 2-chloro-5-methyl-1,3,2-oxazaphospholene were repeatedly determined invoking nomempirical quantum-chemical calculations. The molecule 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.