Chethan, B. S. and Rajegowda, H. R. and Khan, Riyaz Ur Rahaman and Lokanath, N. K. (2023) Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process. Journal of Molecular Structure, 1276. ISSN 1872-8014
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The ligand and the palladium complex were synthesized and characterized by the single crystal X-ray diffraction method. The Hirshfeld surface analysis quantified the intermolecular interactions stabilizing the crystal packing in both compounds. DFT (density functional theory) calculations were used to opti-mize the geometric structures and calculate the electronic properties of the synthesized compounds. The ligand and complex's electronic structure and UV-Vis spectrum are interpreted by DFT and TD-DFT (time dependent-density functional theory) calculations. The NBO (natural bond orbital) analysis was employed to study the origin and nature of the hyperconjugation interactions. The intramolecular interaction ener-gies associated with different topologies were calculated using the QTAIM (Quantum Theory of Atoms in Molecules), and the non-covalent interactions revealed the type and nature of the interactions exhibited by the compound. The structural and theoretical analysis revealed the change in the properties of the ligand due to the complexation process. (c) 2022 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Palladium complex; DFT; Hirshfeld surface; QTAIM; Non -covalent interactions |
| Subjects: | D Physical Science > Physics |
| Divisions: | Department of > Physics |
| Depositing User: | C Swapna Library Assistant |
| Date Deposited: | 17 Jul 2023 09:10 |
| Last Modified: | 17 Jul 2023 09:10 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/17645 |
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