Majumdar, D and Roy, S and Elizabeth Philip, J and Tüzün, B and Hazra, S (2024) In-situ Salen-type ligand formation-driven of a heterometallic Cu(II)-Hg(II) complex: Synthetic update, crystallographic features, DFT calculations, and unveil antimicrobial profiles. In: Inorganic Chemistry Communications, 160 .
|
PDF
Ino_Che_Com_160_2024.pdf - Published Version Download (11MB) | Preview |
Abstract
This article vividly describes the synthesis and structural characterization of one 6-Bromo-2-hydroxy-3-methoxybenzaldehyde ligand involving heteronuclear complex, Cu(L)Hg(Cl)2. X-ray single-crystal determined the complex crystal structure and characterized it by various physical methods, including elemental, FT-IR, Raman, PXRD, UV�vis, NMR, and SEM-EDX techniques. X-ray diffraction analysis reveals that the compound adopts a monoclinic space group Cc during crystallization. The crystal structure exhibits unique supramolecular interactions, like intermolecular C-H���� H-bonding and X-bonding (X = Halogen) between Br(1) and Br(2) atoms. Hirshfeld surfaces (HS) and 2-D fingerprint plots confirm significant H�Cl (21.9 %) contacts. Further, dispersion energy dominates due to Br atoms' higher electron/electron cloud. The complex underwent DFT calculations based on the Gaussian software package at B3LYP, HF, and M062x levels, utilizing the lanl2dz, sdd, and def2tzvp basis sets. The HOMO-LUMO, ESP, Global reactivity, Interaction energy and energy frameworks, and Fukui function investigated the complex properties in a multidimensional spectrum. The complex showed promising NLO activity, which has broad technological applications. Fukui function calculation identifies regions prone to nucleophilic (Nu-) and electrophilic (E+) attacks. The complex and synthetic components were examined for antimicrobial function against Gram+ve and Gram-ve bacterial and fungal strains. Molecular docking (MD) and Protein-Ligand Interaction Profilers (PLIP) further support the antimicrobial findings. © 2023 Elsevier B.V.
| Item Type: | Journal Article |
|---|---|
| Publication: | Inorganic Chemistry Communications |
| Publisher: | Elsevier B.V. |
| Additional Information: | The copyright for this article belongs to author, Elsevier B.V |
| Department/Centre: | Others |
| Date Deposited: | 01 Mar 2024 07:24 |
| Last Modified: | 01 Mar 2024 07:24 |
| URI: | https://eprints.iisc.ac.in/id/eprint/83925 |
Actions (login required)
 |
View Item |
