Chethan, B. S. and Rajegowda, H. R. and Padmaja, D. V. and Lokanath, N. K. (2023) Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach. Journal of Molecular Structure, 1274 (2). ISSN 1872-8014
Full text not available from this repository. (Request a copy)Abstract
A Schiff base ligand, N'-((2-hydroxynaphthalen-1-yl)methylene)-3-phenylpropanehydrazide (L) and its palladium(II) complex Pd(L)Cl] were synthesized and characterized by FT-IR, SEM, EDAX, and UV-visible and single crystal X-ray diffraction analysis.The crystal structure shows distorted square-planar, where the palladium(II) metal atom is bonded to two oxygen atoms in the equatorial position whereas a nitrogen and chlorine atom along the axial position in a tetradentate monoanionic O1, O2, N1, Cl1] fashion resulting in the formation of five and six membered chelate rings. The crystal structure is supported by intramolecular N -H...O and O -H...Cl hydrogen bonds, C -H...Cl, N -H...O, symbolscript and symbolscript intermolecular secondary interactions resulting in the supramolecular architectures. The 3D description of the intermolecular interactions are quantified us-ing the Hirshfeld surface analysis. Density functional theory (DFT) calculations were performed to obtain the optimum geometry structures using the wB97XD functional. The natural bond orbital (NBO) analysis showed that the metal ion coordinates to the ligands through electron donation from lone pairs on ni-trogen and oxygen atoms to the d orbitals of the metal ion. The topology analysis of the electron density by means of the natural bond orbitals (NBO), quantum theory of atoms in molecules (QTAIM), nonco-valent index (NCI), and electron localization function (ELF) have revealed valuable information regarding the nature of interactions and the results are in good agreement with the structural analysis results.(c) 2022 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Schiff base; Pd(II) complex; Crystal structure; DFT; Topology studies |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 17 Jul 2023 09:34 |
| Last Modified: | 17 Jul 2023 09:34 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/17649 |
Actions (login required)
 |
View Item |
