Department of Chemistry, Birla Institute of Technology and Science , Pilani 333031, Rajasthan, India.
J Phys Chem A. 2013 Nov 14;117(45):11528-39. doi: 10.1021/jp406685p. Epub 2013 Nov 5.
The relative contribution of the sum of kinetic [(10/9)CFρ(r)2/3] and exchange energy [(4/9)CXρ(r)1/3] terms to that of the electronic part of the molecular electrostatic potential [Vel(r)] 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.
研究了硬度势能变体中动能项[(10/9)CFρ(r)2/3]和交换能项[(4/9)CXρ(r)1/3]之和对分子静电势[Vel(r)]电子部分的相对贡献，以评估提出的定义 Δ+h(k) = -[VelN+1(k) – VelN(k)] 和 Δ–h(k) = -[VelN(k) – VelN–1(k)] (Saha; et al. J. Comput. Chem. 2013, 34, 662)。选择一些取代的苯和多环芳烃（经历亲电芳香取代）、羧酸及其衍生物进行上述理论研究。发现 Δ+h(k) 和 Δ–h(k) 产生的分子内和分子间反应性趋势令人满意，并与实验结果合理相关。
