Affiliation:
1. Department of Chemistry, School of Physical Sciences, College of Agriculture and Natural Sciences , University of Cape Coast , Cape Coast , Ghana
Abstract
Abstract
The Cambridge Structural Database (CSD) is a repository of all published organic and metal-organic crystal structures of small molecules. These compounds have been crystallized under different conditions and have variable bond parameters and molecular landscapes. Entries in the database therefore serve as real models that can be used to illustrate structural properties such as bond angles, bond distances, torsion angles and other intra- and intermolecular interactions. This paper illustrates how the CSD programs ConQuest and Mercury can be used to search the database for 3D molecular structures to teach concepts such as molecular geometry, symmetry and group theory, organometallic chemistry and intermolecular interactions involving hydrogen bonding and Full Interaction Maps (FIMs) to explore molecular landscapes for halogen bond interactions. Results obtained from these studies are beneficial to understand and predict crystal properties as well as the structural properties of molecules and ions in crystal environments.
Subject
General Physics and Astronomy,General Materials Science,General Chemistry
Reference13 articles.
1. Battle, GM, Allen, FH, Ferrence, GM. Teaching three-dimensional structural chemistry using crystal structure databases. 1. An interactive web-accessible teaching subset of the Cambridge Structural Database. J Chem Educ 2010;87:809–12. https://doi.org/10.1021/ed100256k.
2. Battle, GM, Ferrence, GM, Allen, FH. Applications of the Cambridge structural database in chemical education. J Appl Crystallogr 2010;43:1208–23. https://doi.org/10.1107/s0021889810024155.
3. Huzinaga, S, Andzelm, J, Klobukowski, M, Radzio-Andzelm, E, Sakai, Y, Tatewaki, H. Gaussian basis sets for molecular calculations. Amsterdam: Elsevier; 2012.
4. VandeVondele, J, Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J Chem Phys 2007;127:114105. https://doi.org/10.1063/1.2770708.
5. Moghadam, PZ, Li, A, Wiggin, SB, Tao, A, Maloney, AGP, Wood, PA, et al.. Development of a Cambridge structural database subset: a collection of metal–organic frameworks for past, present, and future. Chem Mater 2017;29:2618–25. https://doi.org/10.1021/acs.chemmater.7b00441.