Skip navigation
  • Logo
  • Home
  • Communities
    & Collections
  • Research Outputs
  • Researchers
  • Projects
  • Explore by
    • Research Outputs
    • Researchers
    • Projects
  • Sign on to:
    • My DSpace
    • Receive email
      updates
    • Edit Account details
FFH logo

  1. RePhyChem
  2. Research Outputs
  3. Journal Article
Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/2073
Title: Synthesis, structural and spectral investigations of an optically active E-N′-(3,4-dimethoxybenzylidene)− 4-fluorobenzohydrazide crystal
Authors: Shobana, D.
Sudha, S.
Dimić, Dušan 
Ramarajan, D.
Keywords: DFT;HOMO-LUMO;NBO;QTAIM;Vibrational spectra;Z-scan
Issue Date: 1-May-2023
Journal: Vibrational Spectroscopy
Abstract: 
Hydrazines represent a group of compounds with pronounced pharmacological activities, along with their possible use of optically active materials. In this contribution, E-N′-(3,4-dimethoxybenzylidene)− 4-fluorobenzohydrazide (DBF) was synthesized and chemically characterized by X-ray crystallography, IR, Raman, UV–VIS, and NMR spectroscopies. The intermolecular interactions governing the stability of the crystal were investigated by the Hirshfeld surface analysis. The structure optimization was performed starting from a crystallographic one. The highest resemblance between experimental and theoretical bond lengths and angles was obtained for the structure at M06–2X/6–311 + +G(d,p) level of theory. The Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analyses outlined the most important intramolecular interactions. The IR and Raman spectra vibrational peaks were assigned based on the Potential Energy Distribution (PED) analysis. Theoretical methods with high correlation factors and low mean absolute error reproduced the NMR chemical shifts. The excited state optimization of DBF with a difference of several nm modelled the peak at 330 nm in the experimental UV–VIS spectrum. The Condensed Fukui functions outlined the most active positions for electrophilic, neutrophilic, and radical attacks. The non-linear optical (NLO) Z-scan experiment determined the absorption coefficient and nonlinear refractive index, concluding that DBF can be used as NLO material. The ECOSAR prediction of toxicity showed that the material could be potentially dangerous for aquatic organisms.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/2073
ISSN: 09242031
DOI: 10.1016/j.vibspec.2023.103541
Appears in Collections:Journal Article

Show full item record

SCOPUSTM   
Citations

14
checked on Jun 24, 2025

Page view(s)

24
checked on Jun 30, 2025

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.


Explore by
  • Communities
    & Collections
  • Research Outputs
  • Researchers
  • Projects
University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry