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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: © 2014 |Pages: 36
ISBN13: 9781466651258|ISBN10: 1466651253|EISBN13: 9781466651265
DOI: 10.4018/978-1-4666-5125-8.ch004
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MLA

Ilieva, Sonia, and Boris Galabov. "Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds." Nanotechnology: Concepts, Methodologies, Tools, and Applications, edited by Information Resources Management Association, IGI Global, 2014, pp. 87-122. https://doi.org/10.4018/978-1-4666-5125-8.ch004

APA

Ilieva, S. & Galabov, B. (2014). Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds. In I. Management Association (Ed.), Nanotechnology: Concepts, Methodologies, Tools, and Applications (pp. 87-122). IGI Global. https://doi.org/10.4018/978-1-4666-5125-8.ch004

Chicago

Ilieva, Sonia, and Boris Galabov. "Electrostatic Potential at Nuclei: An Accurate Reactivity Descriptor for Organic Compounds." In Nanotechnology: Concepts, Methodologies, Tools, and Applications, edited by Information Resources Management Association, 87-122. Hershey, PA: IGI Global, 2014. https://doi.org/10.4018/978-1-4666-5125-8.ch004

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Abstract

The chapter surveys mostly original work of the authors on the application of the electrostatic potential at nuclei (EPN) as a reactivity index in quantifying hydrogen bonding as well as different reactions of organic compounds. The EPN index was defined and introduced by E. B. Wilson (1962). However, it was first applied as a reactivity index much later in works from our laboratory (Bobadova-Parvanova & Galabov, 1998; Galabov & Bobadova-Parvanova, 1999; Dimitrova, Ilieva, & Galabov, 2002; Cheshmedzhieva, Ilieva, Hadjieva, Trayanova, & Galabov, 2009; Galabov, Cheshmedzhieva, Ilieva, & Hadjieva, 2004; Galabov, Ileiva, & Schaefer, 2006; Galabov, Nikolova, Wilke, Schaefer, & Allen, 2008; Galabov, Ilieva, Hadjieva, Atanasov, & Schaefer, 2008; Koleva, Galabov, Wu, Schaefer, & Schleyer, 2009). 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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