Vibrational analysis and physical property studies of 6-Methoxy-2-[(E)-phenyliminomethyl]-phenol in the THz, IR and UV-visible spectral regions

摘要

Bulk single crystals of 6-Methoxy-2-[(E)-phenyliminomethyl]phenol were grown after preparing the material by Schiff base condensation of ortho-vanillin alternatively called 2-hydroxy-3-methoxybenzaldehyde and aniline. The three dimensional molecular and crystal structure of the title compound is confirmed by X-ray diffraction. Molecules crystallized in the orthorhombic crystal system and noncentrosymmetric space group P2(1)2(1)2(1). Geometry optimization, vibrational analysis, Calculation of HOMO-LUMO band gap and molecular hyperpolarizability of the proposed material have been carried out. Terahertz time domain spectroscopic studies have been performed and the refractive index and absorption coefficient ofmaterial is calculated in the THz regime. Molecular vibrations responsible for different THz phonon modes are identified with the help of density functional theory based calculations. (C) 2019 Published by Elsevier B.V.