Single Crystal Investigations, Hirshfeld Surface Analysis, DFT Studies, Molecular Docking, Physico-Chemical Characterization, and Biological Activity of a Novel Non-Centrosymmetric Compound with a Copper Transition Metal Precursor

Autor: Afef Gannouni, Wiem Tahri, Thierry Roisnel, Saud I. Al-Resayes, Mohammad Azam, Riadh Kefi
Přispěvatelé: Université de Carthage - University of Carthage, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), King Saud University [Riyadh] (KSU), King Saud University, Riyadh, Saudi Arabia [RSP2023R147]
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: ACS Omega
ACS Omega, 2023, 8 (8), pp.7738-7748. ⟨10.1021/acsomega.2c07389⟩
ISSN: 2470-1343
DOI: 10.1021/acsomega.2c07389⟩
Popis: International audience; A novel organic-inorganic hybrid non-centrosymtetrachlorocuprate(II)] has been synthesized and investigated by means of Fourier transform infrared spectroscopy, single-crystal Xray crystallography, thermal analyses, and density functional theory (DFT) studies. The single-crystal X-ray analysis indicates that the studied compound crystallizes in the P2(1)2(1)2(1) orthorhombic space group. Hirshfeld surface analyses have been used to investigate non-covalent interactions. Organic cations [C6H16N2](2+) and inorganic moieties [CuCl4](2-) alternatively connect N-H center dot center dot center dot Cl and C-H center dot center dot center dot Cl hydrogen bonds. In addition, the energies of the frontier orbitals, highest occupied molecular orbital, lowest unoccupied molecular orbital, the reduced density gradient analyses and quantum theory of atoms in molecules analyses, and the natural bonding orbital are also studied. Furthermore, the optical absorption and photoluminescence properties were also explored. However, time-dependent/DFT computations were utilized to examine the photoluminescence and UV-vis absorption characteristics. Two different methods, 2, 2-diphenyl-1-picryhydrazyl radical and 2,2-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid radical scavenging, were used to evaluate the antioxidant activity of the studied material. Furthermore, the title material was docked to the SARS-CoV-2 variant (B.1.1.529) in silico to study the noncovalent interaction of the cuprate(II) complex with active amino acids in the spike protein.
Databáze: OpenAIRE
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