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Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds

Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds
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Author(s): Sonia Ilieva (University of Sofia, Bulgaria)and Boris Galabov (University of Sofia, Bulgaria)
Copyright: 2012
Pages: 38
Source title: Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications
Source Author(s)/Editor(s): Eduardo A. Castro (Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina)and A. K. Haghi (University of Guilan, Iran)
DOI: 10.4018/978-1-60960-860-6.ch013

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Abstract

Numerous applications showed that the EPN index, an accurate quantum mechanical quantity, predicts with remarkable accuracy the energy shifts accompanying hydrogen bonding. The theoretically evaluated EPN descriptor correlates also excellently with experimental and theoretically evaluated kinetic parameters for a number of important organic reactions. Based on these findings an efficient computational approach for the evaluation of substituent constants was developed.

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