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Estimation of dissociation energy in donor-acceptor complex AuCl x PPh3 via topological analysis of the experimental electron density distribution function.

作者信息

Borissova Alexandra O, Korlyukov Alexander A, Antipin Mikhail Yu, Lyssenko Konstantin A

出版信息

J Phys Chem A. 2008 Nov 20;112(46):11519-22. doi: 10.1021/jp807258d. Epub 2008 Oct 29.

DOI:10.1021/jp807258d
PMID:18959385
Abstract

The high-resolution X-ray diffraction analysis and plane-wave density functional theory were applied to the investigation of charge density distribution in the donor-acceptor complex of AuCl with PPh3. The approach allows us to estimate the atomic charges, the charge transfer, the energy of weak interactions (Au...H, Au...C, H...Cl, etc.), and Au-P bond energy directly from the experimental data.

摘要

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