Natural bond orbital analysis of dication magnesium complexes [Mg(H2O)6]2+ and [[Mg(H2O)6](H2O)n]2+; n=1-4

Ganesh Prasad Tiwari; Santosh Adhikari; Hari Prasad Lamichhane; Dinesh Kumar Chaudhary; Ganesh Prasad Tiwari; Santosh Adhikari; Hari Prasad Lamichhane; Dinesh Kumar Chaudhary

doi:10.3934/biophy.2023009

AIMS Biophysics

2023, Volume 10, Issue 1: 121-131. doi: 10.3934/biophy.2023009

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Natural bond orbital analysis of dication magnesium complexes [Mg(H₂O)₆]²⁺ and [[Mg(H₂O)₆](H₂O)_n]²⁺; n=1-4

1.
Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu 44600, Nepal
2.
Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu 44618, Nepal

Received: 19 October 2022 Revised: 30 January 2023 Accepted: 21 February 2023 Published: 23 March 2023

The metal ion is ubiquitous in the human body and is essential to biochemical reactions. The study of the metal ion complexes and their charge transfer nature will be fruitful for drug design and may be beneficial for the extension of the field. In this regard, investigations into charge transport properties from ligands to metal ion complexes and their stability are crucial in the medical field. In this work, the DFT technique has been applied to analyze the delocalization of electrons from the water ligands to a core metal ion. At the B3LYP level of approximation, natural bond orbital (NBO) analysis was performed for the first five distinct complexes [Mg(H₂O)₆]²⁺ and [[Mg(H₂O)₆](H₂O)_n]²⁺; n = 1-4. All these complexes were optimized and examined with the higher basis set 6-311++G(d, p). In the complex [Mg(H₂O)₆]²⁺, the amount of natural charge transport from ligands towards the metal ion was 0.179e, and the greatest stabilization energy was observed to be 22.67 kcal/mol. The donation of the p orbitals in the hybrid orbitals was increased while approaching the oxygen atoms of H₂O ligands in the 1^st coordination sphere with the magnesium ions. The presence of water ligands within the 2^nd coordination sphere increased natural charge transfer and decreased the stabilizing energy of the complexes. This may be due to the ligand-metal interactions.
- DFT,
- B3LYP,
- delocalization,
- NBO,
- Ligand,
- dication
Citation: Ganesh Prasad Tiwari, Santosh Adhikari, Hari Prasad Lamichhane, Dinesh Kumar Chaudhary. Natural bond orbital analysis of dication magnesium complexes [Mg(H2O)6]2+ and [[Mg(H2O)6](H2O)n]2+; n=1-4[J]. AIMS Biophysics, 2023, 10(1): 121-131. doi: 10.3934/biophy.2023009

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Abstract

The metal ion is ubiquitous in the human body and is essential to biochemical reactions. The study of the metal ion complexes and their charge transfer nature will be fruitful for drug design and may be beneficial for the extension of the field. In this regard, investigations into charge transport properties from ligands to metal ion complexes and their stability are crucial in the medical field. In this work, the DFT technique has been applied to analyze the delocalization of electrons from the water ligands to a core metal ion. At the B3LYP level of approximation, natural bond orbital (NBO) analysis was performed for the first five distinct complexes [Mg(H₂O)₆]²⁺ and [[Mg(H₂O)₆](H₂O)_n]²⁺; n = 1-4. All these complexes were optimized and examined with the higher basis set 6-311++G(d, p). In the complex [Mg(H₂O)₆]²⁺, the amount of natural charge transport from ligands towards the metal ion was 0.179e, and the greatest stabilization energy was observed to be 22.67 kcal/mol. The donation of the p orbitals in the hybrid orbitals was increased while approaching the oxygen atoms of H₂O ligands in the 1^st coordination sphere with the magnesium ions. The presence of water ligands within the 2^nd coordination sphere increased natural charge transfer and decreased the stabilizing energy of the complexes. This may be due to the ligand-metal interactions.

Acknowledgments

The authors would like to thank the Department of Physics, Amrit Campus, Tribhuvan University for providing the computational laboratory for the Gaussian 16 and GaussView 6 programs to complete this work.

Conflict of interest

The authors affirm that they have no competing interest.

Author contributions

Conceptualization: Ganesh Prasad Tiwari, Hari Prasad Lamichhane, and Dinesh Kumar Chaudhary. Investigation: Ganesh Prasad Tiwari and Santosh Adhikari. Validation: Hari Prasad Lamichhane and Dinesh Kumar Chaudhary. Article writing (Original draft): Ganesh Prasad Tiwari. Writing-Review: Dinesh Kumar Chaudhary and Hari Prasad Lamichhane. All authors have read and given their consent to the final, printed version of the manuscript.

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