Ab initio study of weakly bound halogen complexes: RX⋯PH3.

Abstract

Ab initio calculations were employed to study the role of ipso carbon hybridization in halogenated compounds RX (R=methyl, phenyl, acetyl, H and X=F, Cl, Br and I) and its interaction with a phosphorus atom, as occurs in the halogen bonded complex type RX⋯PH3. The analysis was performed using ab initio MP2, MP4 and CCSD(T) methods. Systematic energy… (More)
DOI: 10.1007/s00894-012-1551-8

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@article{Georg2013AbIS, title={Ab initio study of weakly bound halogen complexes: RX⋯PH3.}, author={Herbert C. Georg and Eudes E. Fileti and Thaciana Malaspina}, journal={Journal of molecular modeling}, year={2013}, volume={19 1}, pages={329-36} }