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Proton transfer reactions in solution

✍ Scribed by Solvejg Jørgensen; Kurt V. Mikkelsen

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
554 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

We consider models for proton transfer reactions in solution. We present the derivation of the different models and illustrate the problems involved with the different approaches. When determining the rate constants, we utilize the solvent response method using either Hartree-Fock or multiconfigurational self-consistent field (SCF) reference wave functions for calculating the energies of the states, the couplings between the electronic and nuclear subsystems, and the effects of the outer solvent.

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The equilibria and the stopped-flow kinetics of the reaction between the acid bromophenol blue (BPB) and several aromatic amines in toluene to form ion pairs have been investigated. Contrary to expectations, the rate of the proton-transfer increases with increasing activation enthalpy. This is expla