A Lewis Acid-Base Computational Chemistry Exercise for Advanced Inorganic Chemistry   

Wayne P. Anderson

Department of Chemistry, Bloomsburg University, Bloomsburg, PA 17815    

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.

Journal of Chemical Education, 2000, 77, 209            Full text (PDF)

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