Additionally, thermodynamic parameters verify the conclusions drawn from the molecular polarity. Computed and visualized ESP map surfaces enable exploration of molecular reactive sites. Generally, based on the relative nucleophilicity index N, nucleophilicity increases in the order 3 < 2 < 6 < 1 < 5...
Else important thermodynamic parameters are obtained by Vant’t Hoff equation, which is utilized to assess enthalpy of adsorption (∆Hads) by plottinglnKadsvs1/T. A linear relation is gained with a slope equal to (−∆Hads) /R). The values of (∆Hads) were computed and registered ...
Computed quantum chemical parameters include the energy of the highest occupied molecular orbital (EHOMO), the energy of the lowest unoccupied molecular orbital (ELUMO), the energy band gap (ΔEg), and the fraction of transferred electrons (ΔN) among others. These quantum chemical reactivity ...