期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1209, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2020.127935
关键词
FTIR; Hirshfeld; AIM and NBO; Electrostatic potential; HOMO and LUMO; Molecular docking
资金
- Ministry of Education, Science and Technological Development of the Republic of Serbia [174028, 172015, 172040]
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. (C) 2020 Published by Elsevier B.V.
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