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Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential

โœ Scribed by Suresh, C. H.; Koga, Nobuaki


Book ID
126644353
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
106 KB
Volume
41
Category
Article
ISSN
0020-1669

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The effect of the inclusion of electron correlation at the MP2 level on the MESP topography is investigated. The change is analyzed in terms of the MESP value as well as eigenvalues at the critical point (CP). The pi-bond and lone-pair minima become more shallow and flat, and all the CPs indicating