X-Ray spectral determination of the effective charges on phosphorus, sulfur, and chlorine atoms in chemical compounds with a nonempirical charge scale
✍ Scribed by G. N. Dolenko; Z. Latajka; H. Ratajczak
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 334 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1042-7163
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✦ Synopsis
Linear dependence between the experimental K, line shifts and Mulliken atomic charges obtained by SCF ab initio calculations with 4-31G, 4-31G, and 4-31G" basis sets for the E S, and Cl atoms have been found.
The electron density redistribution of PCl, and SPCZ, free ligands o n their complexation with AlBr, 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 a n essential growth of the ionicity o f all bonds on complexation. The P=S and P-S bond ionicities are found to increase linearly with the growth of the positive charge on the central phosphorus atom. 0 I996 John Wiley & Sons, Inc.