Natural bond orbital analysis of dication magnesium complexes [Mg(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup> and [[Mg(H<sub>2</sub>O)<sub>6</sub>](H<sub>2</sub>O)<sub>n</sub>]<sup>2+</sup>; n=1-4

Natural bond orbital analysis of dication magnesium complexes [Mg(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup> and [[Mg(H<sub>2</sub>O)<sub>6</sub>](H<sub>2</sub>O)<sub>n</sub>]<sup>2+</sup>; n=1-4

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 p...

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Bibliographic Details
Main Authors: Ganesh Prasad Tiwari, Santosh Adhikari, Hari Prasad Lamichhane, Dinesh Kumar Chaudhary
Format: Article
Language:English
Published: AIMS Press 2023-03-01
Series:AIMS Biophysics
Subjects:
dft
b3lyp
delocalization
nbo
ligand
dication
Online Access:https://www.aimspress.com/article/doi/10.3934/biophy.2023009?viewType=HTML

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https://www.aimspress.com/article/doi/10.3934/biophy.2023009?viewType=HTML

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