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