Frontiers in Educational Research, 2021, 4(4); doi: 10.25236/FER.2021.040409.
Wen Su1, Yaling Zhu2, Chenggang Qi2
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
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.
Coordination Compounds; Computational Chemistry; Geometries
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.
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