Molecular Surface and Reactivity Analysis of Poly[ethylenediaminetetraacetato-Aqua-Disodium-Nickel(ii)]: A Computational Study Based on Molecular Electrostatic Potential and Surface Mapping

The electronic structure and molecular surface characteristics of poly[ethylenediaminetetraacetato-aqua-disodium-nickel(II)] were investigated using computational molecular surface mapping techniques. The molecular electrostatic potential (MEP), electron density distribution, and surface reactivity descriptors were analyzed to identify potential electrophilic and nucleophilic reactive sites within the coordination framework. The generated surface maps reveal significant charge separation throughout the complex, indicating the presence of electron-rich and electron-deficient regions associated with oxygen donor atoms, nitrogen coordination centers, and the nickel ion. The molecular electrostatic potential surface demonstrates that oxygen-containing functional groups constitute the most electronegative regions, whereas hydrogen atoms and metal-coordinated areas exhibit relatively positive electrostatic potentials