Study of the effect of metal ions on hydroxyl–containing molecules

Abstract

In the framework of the independent particle model the one-electron properties of the system can be written as the sum of contributions from the individual orbitals. Certain one-electron energetic quantities could also be attributed to the given orbitals using a convenient partition scheme, such as the method of separated molecular orbitals (SMOs). The one-electron properties can be derived from localized molecular orbitals (LMOs), too. The aim of this work is to shed light on possible interrelationships between certain SMO and LMO properties of an 'attacked' molecular systems and its activity ability. The calculations performed and presented here on the Mg 2+ + H 2 O system in the SMO framework lead to reliable results in comparative studies. Various configurations and basis sets were considered. We investigated the interaction ability between the Mg 2+ and Ca 2+ ions and the water molecule in terms of first order LMO electric moments. Some calculations in localized representation on the interaction of the phenolic hydroxyl group and of the Mg 2+ and the Ca 2+ ion have also been carried out. (2J ij − K ij ) : the Coulomb + exchange interaction on monomer X = A or B, (10) 2 i∈O A j∈O B (2J ij − K ij ) : the Coulomb + exchange interaction between A and B. (11)

Complexes of Alkaline and Ammonium Cations with Dopamine and Eumelanin Precursors: Dissecting the Role of Noncovalent Cation−π and Cation–Lone Pair (σ-Type) Interactions

“…Computational techniques can play an important role in support of the de novo design of such catechol-based biomimetic materials, as they can in principle allow for unraveling the complex supramolecular architectures in terms of specific NCI. Indeed, a growing interest has been devoted in the past decade to setup computational methods suitable for a balanced and accurate description of intermolecular interactions. − Among others, cation−π interactions involving phenolic compounds have been investigated to a certain extent, focusing on complexes between phenol or catechol molecules with metals − or small polyatomic ions, as ammonium and protonated amines. − In this framework, we have also very recently reported − on cation–catechol complexes employing the mp2 mod method, , which allows for computing very accurate interaction energy (Δ E ) landscapes, at a feasible computational cost. The aim of such detailed 2D maps is 2-fold.…”

VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method

“…In general, there are some water molecules surrounding the solute molecule, due to the special strong solvent–solute interaction, serving as the first solvation shell. Although the hydrated metal ligand complexes [M–L](H 2 O) n (M = Mg 2+ or Zn 2+ , L = NH 3 and CH 2 O) have been extensively investigated theoretically, ,− most of them focus on the topological geometries, hydration enthalpies, binding energy, etc. Little attention has been paid to detailed bonding analysis with the account for the first solvation effects.…”