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/123456789/529
Title: Vibrational and Hirshfeld surface analyses, quantum chemical calculations, and molecular docking studies of coumarin derivative 3-(1-m-toluidinoethylidene)-chromane-2,4-dione and its corresponding palladium(II) complex
Authors: Milenković, Dejan
Avdović, Edina
Dimić, Dušan 
Sudha, S.
Ramarajan, D.
Milanović, Žiko
Trifunović, Srećko
Marković, Zoran S.
Keywords: AIM and NBO;Electrostatic potential;FTIR;Hirshfeld;HOMO and LUMO;Molecular docking
Issue Date: 5-Jun-2020
Journal: Journal of Molecular Structure
Abstract: 
In this study, the analysis of vibrational spectra and electronic structure of 3-(1-m-toluidinoethylidene)-chromane-2,4-dione (L1) and its corresponding palladium (II) complex (C1) was employed to characterize the spectroscopic behavior and molecular structure of the investigated compounds by applying B3LYP-D3BJ/6-311+G(d,p) level of theory. Hirshfeld surface analysis of the intermolecular interactions in crystal structure L1 was performed. The AIM and NBO analyses were used to understand the type, nature, and strength of intramolecular interactions and to examine the electronic structure of the studied molecules. The calculation of HOMO and LUMO energies was applied in order to present the charge transfer within the molecule. The computational molecular docking studies of title compounds was performed with special emphasis on differences in binding of ligand and complex.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/529
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2020.127935
Appears in Collections:Journal Article

Show full item record

SCOPUSTM   
Citations

58
checked on Jul 1, 2025

Page view(s)

18
checked on Jul 4, 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