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Frontiers in Educational Research, 2021, 4(4); doi: 10.25236/FER.2021.040409.

Teaching Geometries of Coordination Compounds Using Computational Chemistry: Examples of Two Kinds of Four-coordinate Complexes

Author(s)

Wen Su1, Yaling Zhu2, Chenggang Qi2

Corresponding Author:
Wen Su
Affiliation(s)

1Administration of Laboratory and Equipment Management, Qilu University of Technology (Shandong Academy of Sciences), Jinan, China

2School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Jinan, China

Abstract

In this article, two examples have been designed to be used for teaching geometries of coordination compounds by using computational chemistry, including molecular dynamics and quantum chemistry calculations. Specifically, we describe three kinds of software packages, molclus, GFN2-xTB and ORCA, and show how they can be used to predict the geometries of [Zn(NH3)4]2+ and [Cu(NH3)4]2+. All assignments are aimed at helping students gain practice with computational chemistry software while at the same time understanding the differences between tetrahedral and square planar configurations.

Keywords

Coordination Compounds; Computational Chemistry; Geometries

Cite This Paper

Wen Su, Yaling Zhu, Chenggang Qi. Teaching Geometries of Coordination Compounds Using Computational Chemistry: Examples of Two Kinds of Four-coordinate Complexes. Frontiers in Educational Research (2021) Vol. 4, Issue 4: 45-48. https://doi.org/10.25236/FER.2021.040409.

References

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[2] Bannwarth, C., Ehlert, S., Grimme, S. (2019) GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. J. Chem. Theory Comput., 15 (3), 1652–1671.

[3] Neese F. (2012) Wiley Interdiscip. Rev.: The ORCA Program System. WIREs, Comput. Mol. Sci., 2, 73–78.

[4] Dennington, R.; Keith, T. A.; Millam, J. M. GaussView, Version 6, Semichem Inc., Shawnee Mission, KS, 2016.

[5] Humphrey, W., Dalke, A. and Schulten, K. (1996) VMD - Visual Molecular Dynamics, J. Molec. Graphics, 14, 33-38.

[6] XTB (2019), Semiempirical Extended Tight-Binding Program Package. https://github.com/grimme-lab/xtb.

[7] Sebastian S., Markus B., Stefan G. (2020), Efficient Calculation of Small Molecule Binding in Metal-Organic Frameworks and Porous Organic Cages. J. Phy. Chem. C, 124(50), 27529-27541.