Computational Chemistry for the Inorganic Curriculum

• Kenny Lipkowitz ^[1] ; Greg M. Pearl ^[1] ; Daniel H. Robertson ^[1] ; Franklin A. Schultz ^[1]
  1. [1] Indiana University-Purdue University at Indianapolis
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 73, Nº 2 (February), 1996, págs. 105-107
• Idioma: inglés
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• Resumen

  • Two inorganic chemistry laboratory exercises are described. The first involves parameterization of an empirical force field for molecular mechanics calculations of coordination complexes. Students are asked to demonstrate that the calculations work on well-characterized molecules and then to make predictions about molecules that have not yet been structurally characterized. The second experiment involves the extraction and manipulation of data from the Cambridge Structural Database. An emphasis is placed on substructure searching where students learn to define queries, evaluate data and carry out statistical analyses.