Abstract
Vibrational analysis and skeletal parameter were computed using B3LYP method. The stabilization energy of 2PYP was computed. The charge excitation, hole - electron distribution and overlap were stud-ied using multiwfn software. Electron localization function, localised orbital locator and thermodynam-ical analysis were done to 2PYP to find electron density and thermodynamic function (entropy, enthalpy and specific heat capacity). NLO parameters, MESP, UV-vis analysis, HOMO-LUMO analysis were done in non-polar, polar aprotic and polar protic.(c) 2023 Elsevier B.V. All rights reserved.