ISSN:
1432-2234
Keywords:
Amines, protonation of
;
Protonation of primary amines
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551360
