Ab initio calculations on some aspects of structure, bonding and reactivity of pyridine, phosphabenzene and arsabenzene

Abstract

Ab initio calculations have been performed on pyridine, phosphabenzene and arsabenzene and some of their ionized states. Changes in electronic structure as a function of the heteroatom have been investigated. Comparisons have been drawn between available experimental data from photoelectron spectroscopy studies (both ESCA and UPS) of the assignment of the higher occupied valence levels and also C_1s core levels. The electronic reorganizations which accompany both core and valence ionizations have been studied. Limited investigations have been made of cross sections using prototype potential energy surfaces for protonation of the heteroatom.