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Title: | Relative Contribution of Combined Kinetic and Exchange Energy Terms vs the Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives |
Authors: | Roy, Ram Kinkar |
Keywords: | Chemistry Hydrocarbons Aromatic compounds Electrostatic potential |
Issue Date: | 2013 |
Publisher: | ACS |
Abstract: | The relative contribution of the sum of kinetic [(10/9)CFρ(r̅)2/3] and exchange energy [(4/9)CXρ(r̅)1/3] terms to that of the electronic part of the molecular electrostatic potential [Vel(r̅)] in the variants of hardness potential is investigated to assess the proposed definition of Δ+h(k) = −[VelN+1(k) – VelN(k)] and Δ–h(k) = −[VelN(k) – VelN–1(k)] (Saha; et al. J. Comput. Chem. 2013, 34, 662). Some substituted benzenes and polycyclic aromatic hydrocarbons (PAHs) (undergoing electrophilic aromatic substitution), carboxylic acids, and their derivatives are chosen to carry out the theoretical investigation as stated above. Intra- and intermolecular reactivity trends generated by Δ+h(k) and Δ–h(k) are found to be satisfactory and are correlated reasonably well with experimental results. |
URI: | https://pubs.acs.org/doi/abs/10.1021/jp406685p http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2730 |
Appears in Collections: | Department of Chemistry |
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