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Issue 42, 2011
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Theoretical study on aquation reaction of cis-platin complex: RISMSCFSEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics

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Abstract

The ligand exchange process of cis-platin in aqueous solution was studied using RISMSCF–SEDD (reference interaction site model–self-consistent field with spatial electron density distribution) method, a hybrid approach of quantum chemistry and statistical mechanics. The analytical nature of RISM theory enables us to compute accurate reaction free energy in aqueous solution based on CCSD(T), together with the microscopic solvation structure around the complex. We found that the solvation effect is indispensable to promote the dissociation of the chloride anion from the complex.

Graphical abstract: Theoretical study on aquation reaction of cis-platin complex: RISM–SCF–SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics

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Publication details

The article was received on 19 Apr 2011, accepted on 27 Jun 2011 and first published on 11 Aug 2011


Article type: Paper
DOI: 10.1039/C1DT10703H
Citation: Dalton Trans., 2011,40, 11125-11130
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    Theoretical study on aquation reaction of cis-platin complex: RISMSCFSEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics

    D. Yokogawa, K. Ono, H. Sato and S. Sakaki, Dalton Trans., 2011, 40, 11125
    DOI: 10.1039/C1DT10703H

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