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Coordination Number and Geometry

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For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.

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Coordination Compounds and Nomenclature

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In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...

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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...

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In Situ Characterization of Hydrated Proteins in Water by SALVI and ToF-SIMS

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Coordination numbers in hydrated Cu(II) ions.

Alejandra Monjaraz-Rodríguez¹, Mariano Rodriguez-Bautista¹, Jorge Garza¹

¹Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, A.P. 55-534, C. P. 09340, Ciudad de México, Mexico.

Journal of Molecular Modeling

|July 4, 2018

Summary

This study explores copper ion hydration structures. Fivefold and sixfold coordination are prevalent in [Cu(H2O)n]2+ clusters, with partial covalent interactions observed between copper and water molecules.

Keywords:

Copper ion DFT Hydrated copper Isomers searching NCI QTAIM

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Area of Science:

Computational Chemistry
Inorganic Chemistry
Physical Chemistry

Background:

Copper(II) ion hydration is crucial in various chemical and biological processes.
Understanding the coordination environment of metal ions in solution is essential for predicting their reactivity.

Purpose of the Study:

To investigate the potential energy surface of [Cu(H2O)n]2+ clusters for n = 12, 16, and 18.
To determine the preferred coordination numbers and structures of copper(II) in aqueous clusters.

Main Methods:

Simulated annealing combined with the PM7 semiempirical method to generate numerous isomers.
Optimization of candidate structures using PBE0-D3, M06-2X, and BHLYP functionals with the 6-311++G** basis set.
Analysis of coordination numbers via geometrical parameters and the Quantum Theory of Atoms in Molecules (QTAIM).

Main Results:

Identified isomers with coordination numbers 4, 5, and 6.
Fourfold coordination is rare at higher temperatures.
Fivefold coordination dominates for PBE0-D3 and BHLYP, while sixfold coordination becomes significant with increasing water molecules.
Partial covalent interactions were observed between Cu2+ and water molecules.

Conclusions:

The study predicts significant populations of fivefold and sixfold coordinated [Cu(H2O)n]2+ clusters.
Coordination number and isomer distribution are influenced by the computational method and the number of water molecules.
QTAIM and noncovalent interaction (NCI) index analyses clarify the nature of Cu-water interactions.