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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

Sonia Ilieva, Boris Galabov
Copyright: © 2012 |Pages: 38
ISBN13: 9781609608606|ISBN10: 1609608607|EISBN13: 9781609608613
DOI: 10.4018/978-1-60960-860-6.ch013
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MLA

Ilieva, Sonia, and Boris Galabov. "Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds." Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications, edited by Eduardo A. Castro and A. K. Haghi, IGI Global, 2012, pp. 280-317. https://doi.org/10.4018/978-1-60960-860-6.ch013

APA

Ilieva, S. & Galabov, B. (2012). Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds. In E. Castro & A. Haghi (Eds.), Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications (pp. 280-317). IGI Global. https://doi.org/10.4018/978-1-60960-860-6.ch013

Chicago

Ilieva, Sonia, and Boris Galabov. "Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds." In Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications, edited by Eduardo A. Castro and A. K. Haghi, 280-317. Hershey, PA: IGI Global, 2012. https://doi.org/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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