Theoretical Consideration on the Aqueous Solvation Effect in the Proton Transfer Reaction: NH4+ + OH2 = NH3 + OH3+.

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概要

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• The hydration energies for the NH4+ and OH3+ ions were calculated by an ab initio MO method with the 3-21G and 6-31G* basis sets. 6-31G* values were found to be in good agreement with the experimental ones. The aqueous solvation energy difference between these two ions could be accounted for by the interactions of the corresponding ion with a few solvent molecules, as suggested by Kebarle, Hehre and Taft. On the basis of the calculated results, the aqueous solvation effect on the proton transfer reaction, NH4+ + OH2 = NH3 + OH3+, was studided. The most part of the aqueous solvation effect upon the proton transfer reaction can be accounted for by the aqueous solvation energy difference between two ions (NH4+ and OH3+); the aqueous solvation energy difference between two neutral molecules (NH3 and OH2) is really quite small.

• 日本質量分析学会の論文

著者

• Ikuta Shigeru

  Department of Chemistry, Faculty of Science, Tokyo Metropolitan University

関連論文

• Theoretical Consideration on the Aqueous Solvation Effect in the Proton Transfer Reaction: NH4+ + OH2 = NH3 + OH3+.

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