Co(II) coordination compound: structural and computational insights via crystal structure, DFT, MEP, NBO and Hirshfeld surface analyses
- Received: May, 22, 2024
- Revised: July, 6, 2024
- Accepted for publication: July, 8, 2024
- DOI 10.26902/JSC_id134968
- EDN: KHXPMO
- Views: 131
1 Department of Chemistry and Biochemistry, Sharda University, Greater Noida, Uttar Pradesh, India
2 Department of Chemistry, College of Science, King Saud University, Riyadh, Saudi Arabia
3 Department of Chemistry, Haldia Government College, Haldia, Purba Medinipur, India
4 Department of Chemistry, T.N.B. College, Bhagalpur, Bihar, India
5 Department of Chemistry, Ananda Mohan College, Kolkata, India
6 Department of Chemistry, Bhawanipur Education Society College, Kolkata, India
A new coordination compound of Co(II) [Co(pydc)2](pydcH2)(Hapy)(H2O)5
(1) (where, pydcH2 = pyridine-2,6-dicarboxylic acid; Hapy = protonated 2-aminopyridine)was synthesized and characterized by single crystal X-ray diffraction (SC-XRD) analyses. Crystallographic analysis (CIF file CCDC no. 2236169) revealed that complex 1
has distorted octahedral geometry with pydc coordinated as a tridentate ligand to a metal ion. The electronic structure of the complex was determined using DFT calculations with pseudo potential of LANL2DZ basis function for Cobalt atom while B3LYP/GEN level using 6-31+G* basis set for other atoms. The
optimized structure can reproduce the crystal structure with good accuracy at
this computational level. Frontier molecular orbital analysis and molecular
electrostatic potential (MEP) have been evaluated to understand the reactivity
characteristics of the complex. Natural bond orbital (NBO) analysis illustrates
the charge transfer between the donor and acceptor sites of the investigated
complex. Further, the intermolecular contacts of the complex areanalyzed
through Hirshfeld surface analysis and finger print plots.
Keywords: cobalt complex, crystal structure, DFT, Hirshfeld surface
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Импакт-фактор 2023 1.4 |
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Срок опубликования 4 мес |
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