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  • Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study

This content will become publicly available on December 1, 2025

Title: Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study
A cobalt (II) mononuclear complex was synthesized by two-nitrobenzoic acid and pyrazine-two-carboxamide ligands in the presence of sodium bicarbonate and aqueous solution of cobalt acetate tetrahydrate. The synthesized cobalt(II) complex was characterized by single crystal X-rays diffraction. The coordination geometry of the cobalt complex was octahedral with water molecules occupying the axial sites. A lot of intermolecular interactions were in response to stabilize the supramolecular assembly which were inspected by Hirshfeld surface analysis. Enrichment ratios were calculated to find the pair of atoms having the highest propensity to form crystal packing interactions. Void analysis was conducted to forecast how the crystal would respond to applied stress. Interaction energy calculations were carried out using the B3LYP/6-31G(d,p) electron density model to identify which energy types most significantly contributed to the supramolecular assembly. Moreover, the energy data obtained from DFT calculations showed an average level of stability of the molecule. The moderate HOMO-LUMO energy gap suggested reactivity, while a high electrophilicity index indicates a strong tendency for electron-accepting reactions.  more » « less
Award ID(s):
2122108
PAR ID:
10589555
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ;
Publisher / Repository:
World Scientific
Date Published:
Journal Name:
Journal of Computational Biophysics and Chemistry
Volume:
23
Issue:
10
ISSN:
2737-4165
Page Range / eLocation ID:
1325 to 1338
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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