Journal
DALTON TRANSACTIONS
Volume 40, Issue 42, Pages 11125-11130Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1dt10703h
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Funding
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan [477-22018016, 2006-21107511, 20550013]
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The ligand exchange process of cis-platin in aqueous solution was studied using RISM-SCF-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.
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