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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Roy, Ram Kinkar | - |
dc.date.accessioned | 2021-10-12T11:33:10Z | - |
dc.date.available | 2021-10-12T11:33:10Z | - |
dc.date.issued | 2013 | - |
dc.identifier.uri | https://pubs.acs.org/doi/abs/10.1021/jp406685p | - |
dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2730 | - |
dc.description.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. | en_US |
dc.language.iso | en | en_US |
dc.publisher | ACS | en_US |
dc.subject | Chemistry | en_US |
dc.subject | Hydrocarbons | en_US |
dc.subject | Aromatic compounds | en_US |
dc.subject | Electrostatic potential | en_US |
dc.title | Relative Contribution of Combined Kinetic and Exchange Energy Terms vs the Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives | en_US |
dc.type | Article | en_US |
Appears in Collections: | Department of Chemistry |
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