Journal article

Electronic structure of the sulfonyl and phosphonyl groups: A computational and crystallographic study

Emma Denehy, Jonathan M White, Spencer J Williams

INORGANIC CHEMISTRY | AMER CHEMICAL SOC | Published : 2007

Abstract

A computational and X-ray crystallographic investigation of the electronic and geometric structures of a range of sulfonyl (-SO(2)-) and phosphonyl (-PO(2)--) containing species was undertaken to investigate the nature of valency and bonding in these functional groups. The traditional representation of sulfonyl and phosphonyl species is with octet-violating Lewis structures, which require d-orbital participation at the central atom. However, computational studies cast serious doubt upon this bonding model. In this work, we have employed NBO/NRT analysis to investigate hybridization, atomic formal charges, donor-acceptor interactions, and resonance structure contributions. Our results predict..

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