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