Abstract
The origin of the acidity of nitrous and nitric acids was studied via an analysis of the results of ab initio calculations using the 6-311++G** basis set. The difference in energy between the Z and E conformers of nitrous acid could be reproduced when correction was made for electron correlation, and the gas-phase ionization energies of nitrous and nitric acids were satisfactorily reproduced by the calculations. With both acids, structural effects on ionization were minimal, with only a small shift in the nitrogen position. The electron population was greater at the hydroxyl oxygen than at the other oxygens in the acids, and the changes in population on ionization were small. The changes in electron populations were not in accord with the common views of resonance interactions in these compounds. It is concluded that the polarization of the charge density that is present in the acids is the main source of the acidity of these compounds 16 references, 3 figures, 3 tables.
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