Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/12817
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: Milenkovic, Dejan
Avdović, Edina
Dimic, Dusan
subramanian, sudha
D, Ramarajan
Milanović, Žiko
Trifunović, Srećko
Marković, Zoran
Issue Date: 2020
Abstract: © 2020 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://scidar.kg.ac.rs/handle/123456789/12817
Type: article
DOI: 10.1016/j.molstruc.2020.127935
ISSN: 0022-2860
SCOPUS: 2-s2.0-85080037349
Appears in Collections:Faculty of Science, Kragujevac
Institute for Information Technologies, Kragujevac

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