David Stephen, A (2022) Synthesis, structural, vibrational, molecular docking and nonlinear optical studies of (E)-N -(2,3 dimethoxybenzylidene)- 4-fluorobenzohydrazide. Journal of Molecular Structure. pp. 1-14. ISSN 0022-2860

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Abstract

Organic nonlinear optical single crystals of (E)-N -(2,3-dimethoxybenzylidene)-4-fluorobenzohydrazide (DMB-FBH) were synthesized and grown using slow evaporation crystallization from ethanol solution. The single crystal X-ray diffraction scattering revealed that the DMB-FBH crystallised in the tetragonal crystal system with a centro symmetric space group of I 41/a. The crystallographic bond lengths and
bond angles were compared with the values generated from optimized molecular geometry based on quantum chemical calculations. The functional group vibrations were identified theoretically by density functional theory with B3LYP 6–311 G (d,p) basis set using Gaussian 09 software package and their vibrations were compared with the experimental FT-IR spectra. The UV-visible and the fluorescence emission spectra of the DMB-FBH in aqueous solutions were recorded. The HOMO-LUMO energy level pictogram addressed the intramolecular charge transfer (ICT) interaction between donor and acceptor moieties and
their impact on the energy gap was determined. Different interactions such as O···H, N···H, C···C and C···H in DMB-FBH were quantified via fingerprint plots and these results were compared with that of similar structure. The detailed molecular docking simulation was carried out with M. tuberculosis protein [PDB ID:2 × 22]. The third order nonlinear optical susceptibility (χ3) of DMB-FBH was confirmed experimentally by Z-scan method and their conversion efficiency was higher than the other hydrazones derivatives. In short, this work discusses the crystal structure, identification and quantification of the molecular interactions, thermal, antimycobacterial and optical properties of new hydrazone derivative.

Item Type: Article
Uncontrolled Keywords: Hydrazone Crystallization Density functional theory Crystal structure Vibrational analysis Third harmonic generation
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 22 Jun 2022 05:02
Last Modified: 22 Jun 2022 05:02
URI: http://ir.psgcas.ac.in/id/eprint/1235

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