An ab initio molecular orbital study of the protonation of amines |
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Authors: | A C Hopkinson Imre G Csizmadia |
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Institution: | 1. Department of Chemistry, York University, Downsview, Ontario, Canada 2. Lash Miller Chemical Laboratories, University of Toronto, Toronto, Ontario, Canada
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Abstract: | Ab initio molecular orbital calculations using an 8 s , 3 p ; 3 s Gaussian basis set, with contraction, have been used to study a series of primary amines XNH2, where X = H, CH3, OH, F, CN, CHO, and NO2. The geometries of the corresponding ammonium ions have been optimised and the energy differences have been used to estimate relative proton affinities. The 1 s orbital energies for both the amines and ammonium ions, when corrected for the effects of charges on the other atoms in the molecule by use of an ESCA equation, give a good correlation with the computed charge on the nitrogen atom. |
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