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

• Wayne P. Anderson ^[1]
  1. [1] Bloomsburg University

     Bloomsburg University

     Town of Bloomsburg, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 77, Nº 2 (February), 2000, págs. 209-209
• Idioma: inglés
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• Resumen

  • 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.