ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Calculation of solvent effect on the reaction hydroxide + carbon dioxide ↹ bicarbonate

S. Miertuš, O. Kyseľ, and M. Krajčí

Polymer Institute, Slovak Academy of Sciences, 809 34 Bratislava

Abstract: The solvent effect on energetic course of the reaction OH^- + CO₂ has been studied by semiempirical quantum chem. methods. A continuum solvation model was used for simulation of the solvent effect. The activation barrier is exclusively caused by solvent effect, i.e. desolvation of the OH^- and CO₂ components during their mutual approach.

Full paper in Portable Document Format: 351a3.pdf

Chemical Papers 35 (1) 3–7 (1981)