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  Home > JCE Print > Journal of Chemical Education > Issues > 2000  > February  >
In the Classroom
Teaching with Technology
A Lewis Acid-Base Computational Chemistry Exercise for Advanced Inorganic Chemistry
Wayne P. Anderson
Department of Chemistry, Bloomsburg University, Bloomsburg, PA 17815
Cover
February 2000
Vol. 77 No. 2
p. 209
Abstract
A computational chemistry exercise dealing with Lewis acids and bases has been developed for use in advanced inorganic chemistry courses. The exercise employs ab initio or semiempirical quantum mechanical calculations to investigate the adducts of the Lewis acids BH3, BF3, BCl3, AlH3, and AlCl3 with the Lewis bases NH3 and PH3. Adducts of BCl3 with pyridine, 3,5-dimethylpyridine, and 2,6-dimethylpyridine are also investigated. Binding energies, geometric changes upon adduct formation, structural reorganizational energies, and partial atomic charges are calculated. Factors influencing binding energies between Lewis acids and bases can be inferred from the results.
More Information
*  Citation
 Anderson, Wayne P. J. Chem. Educ. 2000 77 209.
*  Keywords
 Acid–Base Chemistry; Computational Chemistry; Inorganic Chemistry; Molecular Modeling / Dynamics
*  History
 Created:
Last Updated:		 January 5, 2000
April 15, 2005
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