Computational Analysis of Molecular Surface and Reactivity of a Nickel(II)-EDTA Coordination Polymer

Ruziyev U.U; Turaev Kh.Kh; B.A.Kholnazarov; Ibragimov A.B; Kholturaev K.B

Vol. 3 No. 6 (2026), Articles

Vol. 3 No. 6 (2026)

Computational Analysis of Molecular Surface and Reactivity of a Nickel(II)-EDTA Coordination Polymer

Articles

Published 2026-07-01

Ruziyev U.U⁺⁻
Turaev Kh.Kh⁺⁻
B.A.Kholnazarov⁺⁻
Ibragimov A.B⁺⁻
Kholturaev K.B⁺⁻

Ruziyev U.U

Department of Chemistry, Termez State University, 43 Barkamol Avlod Street, Termez, 190111, Uzbekistan

Turaev Kh.Kh

Department of Chemistry, Termez State University, 43 Barkamol Avlod Street, Termez, 190111, Uzbekistan

B.A.Kholnazarov

Department of Chemistry, Termez State University, 43 Barkamol Avlod Street, Termez, 190111, Uzbekistan

Ibragimov A.B

Institute of General and Inorganic Chemistry of Uzbekistan Academy of

Kholturaev K.B

Department of Chemistry, Termez State University, 43 Barkamol Avlod Street, Termez, 190111, Uzbekistan

PDF

DOI

Keywords

Nickel(II)
EDTA
Molecular Electrostatic Potential
Surface Analysis

How to Cite

Computational Analysis of Molecular Surface and Reactivity of a Nickel(II)-EDTA Coordination Polymer. (2026). FAN, TA’LIM, TEXNOLOGIYA VA ISHLAB CHIQARISH INTEGRATSIYASI ASOSIDA RIVOJLANISH ISTIQBOLLARI, 3(6), 174-179. https://universalpublishings.com/index.php/fan/article/view/19934

Abstract

The electronic structure and surface reactivity of poly[ethylenediaminetetraacetato-aqua-disodium-nickel(II)] were investigated using molecular electrostatic potential (MEP) and molecular surface analyses. The calculated MEP surface revealed pronounced charge separation, where the oxygen atoms of the carboxylate groups represent electron-rich regions, while the hydrogen atoms and the coordination environment around the Ni(II) center exhibit positive electrostatic potential. Electron density mapping demonstrated effective charge delocalization between the EDTA ligand and the nickel ion, indicating strong metal–ligand interactions. Surface reactivity analysis further identified the oxygen-containing functional groups as the most favorable sites for electrophilic attack. The balanced distribution of electrostatic potential and electron density suggests high electronic stability and an ordered coordination environment. These findings provide insight into the relationship between the electronic structure and chemical reactivity of the synthesized nickel(II)-EDTA coordination polymer.

PDF

DOI

References

1. Politzer, P., Murray, J. S. (2019). Molecular Electrostatic Potentials: Concepts and Applications. Theoretical Chemistry Accounts, 138, 1–18.

2. Lu, T., Chen, F. (2012). Multiwfn: A multifunctional wavefunction analyzer. Journal of Computational Chemistry, 33, 580–592. https://doi.org/10.1002/jcc.22885

3. Foreman, M. M., Alessio, M., Krylov, A. I., Johnson, M. A. (2023). Influence of transition metal electron configuration on the structure of metal–EDTA complexes. Journal of Physical Chemistry A, 127, 1135–1145. https://doi.org/10.1021/acs.jpca.2c07996

4. Parr, R. G., Yang, W. (1989). Density Functional Theory of Atoms and Molecules. Oxford University Press.

5. Geerlings, P., De Proft, F., Langenaeker, W. (2003). Conceptual Density Functional Theory. Chemical Reviews, 103, 1793–1874.

6. Bader, R. F. W. (1994). Atoms in Molecules: A Quantum Theory. Oxford University Press.Murray, J. S., Politzer, P. (2017). The electrostatic potential: An overview. Wiley Interdisciplinary Reviews: Computational Molecular Science, 7, e1326.

7. Jensen, F. (2017). Introduction to Computational Chemistry (3rd ed.). John Wiley & Sons.