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X-ray determination of effective charges on sulphur, phosphorus, silicon and chlorine atomsJournal of Molecular Structure, 291
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- Publisher
- Wiley
- Copyright
- Copyright © 1995 Wiley Subscription Services
- ISSN
- 1042-7163
- eISSN
- 1098-1071
- DOI
- 10.1002/hc.520060610
- Publisher site
- See Article on Publisher Site
Abstract
Linear dependence between the experimental Ka line shifts and Mulliken atomic charges obtained by SCF ab initio calculations with 4‐31G, 4‐31G*, and 4‐31G** basis sets for the P, S, and Cl atoms have been found. The electron density redistribution of PCl3 and SPCl3 free ligands on their complexation with AlBr3 has been investigated. It has been shown that a significant transfer of the total ligand electron density to the acceptor is absent, but there is an essential growth of the ionicity of all bonds on complexation. The P = S and PS bond ionicities are found to increase linearly with the growth of the positive charge on the central phosphorus atom. © John Wiley & Sons, Inc.
Journal
Heteroatom Chemistry – Wiley
Published: Jan 1, 1995