Solvent role in molecular structure, thermodynamic quantities, reactions and electronic transitions (TDDFT) on 2-[piperidin-1-yl] phenol

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 studied using multiwfn software. Electron localization function, localised orbital locator and thermodynamical 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.