Abstract
A new quantitative perturbational molecular orbital treatment, denoted as WSW-Like procedure, is described in detail. It provides, in the framework of the ab initio SCF-MO computations with minimal STO-3G basis set, reliable calculation of the energy effects associated with π-π, σ-σ, π-σ and σ-π orbital interactions. Estimated conformational preference is in agreement with experimental result. The driving force for the out-of-plane twist of the nitrogen frame arises from the π interaction between the π system of the phenyl ring and the lone pair of P electrons on the nitrogen atom. In order to maintain the greatest possible aromaticity of the phenyl ring, the nitrogen frame must be pushed out of the phenyl ring as far as possible.
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