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

Hijas K M; Kumar S Madan; Manjunath B C; Nagalakshmi R

doi:10.1016/j.saa.2019.117227

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

Spectrochim Acta A Mol Biomol Spectrosc. 2019 Nov 5:222:117227. doi: 10.1016/j.saa.2019.117227. Epub 2019 May 31.

Authors

Hijas K M¹, Kumar S Madan², Manjunath B C³, Nagalakshmi R⁴

Affiliations

¹ Intermetallic and nonlinear optics laboratory, Department of Physics, National Institute of Technology, Tiruchirappalli 620015, India.
² DST-PURSE lab, Mangalore university, Mangalagangotri, 574199, India.
³ Department of physics, Yuvaraja's college, University of Mysore, 570005, India.
⁴ Intermetallic and nonlinear optics laboratory, Department of Physics, National Institute of Technology, Tiruchirappalli 620015, India. Electronic address: nagalakshmi@nitt.edu.

PMID: 31181507
DOI: 10.1016/j.saa.2019.117227

Abstract

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 P2₁2₁2₁. 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 of material 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.

Keywords: Crystal growth; Density functional theory; Nonlinear optics; Organic materials; Second harmonic generation; THz spectroscopy.