Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory

Abstract Density functional theory (DFT) was performed in the gas phase to investigate tautomerization and transitions efavirenz. The amide imidic tautomers' geometrical parameters are using B3LYP/6-31++G** M06-2X/ cc-pVTZ (-F). results showed that tautomer is more stable than phase. non-linear optical (NLO) properties of tautomers computed. Interestingly, forms may be an attractive compound enhancing NLO constituents due their valuable property. Natural bond orbital (NBO) analyses have been on tautomers. substantial differences occupancies energies bonding anti-bonding analyzed described. Notably, thermodynamic (Gibbs free energy, entropy, enthalpy) proton intra-migration via a single shift were predicted. detailed revealed kinetic favorability increased from amide, hence pathway arrangement efavirenz favorable reaction. Besides this, electrostatic potential surface plots used explore possible site for electron-withdrawing donating. frontier molecular reveals energy gap chemical activity