Synthesis, computational and spectroscopic analysis on (E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidine-1-yl)(phenyl)methanone using DFT approach

• Piperidone derivatives were synthesized and interpret the vibrational spectra of EPHDPM.
• The NBO analysis explained the existence of intramolecular charge transfer.
• The HOMO–LUMO energy gap, MEP and the thermodynamic properties are theoretically predicted.
• Polarizability, hyperpolarizability and dipole moment have been calculated.

(E)-(4-(2-(benzo[d]thiazol-2-yl)hydrazono)-3-methyl-2,6-diphenylpiperidin-1-yl)(phenyl)methanone [EPHDPM] and its derivatives were synthesized and characterized by FT-IR, 1H NMR, 13C NMR and elemental analysis. The target compound [EPHDPM] was computed using density functional theory (DFT) method. The ground-state molecular geometry and vibrational frequencies were calculated by using B3LYP/6-31G (d,p) level of theory. The experimentally observed FT-IR and FT-Raman bands were assigned to different normal modes of the molecule. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO–LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported EPHDPM molecule used as a potential NLO material since it has high μβ0 value. Thermodynamic parameter like entropy and enthalpy are calculated and these values are increased with increasing the temperature due to the enhancement of vibrational intensities.

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