Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10109642" target="_blank" >RIV/00216208:11320/11:10109642 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s00894-011-1031-6" target="_blank" >http://dx.doi.org/10.1007/s00894-011-1031-6</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-011-1031-6" target="_blank" >10.1007/s00894-011-1031-6</a>

Result language
angličtina
Original language name
Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study
Original language description
The thermodynamics of cisplatin and transplatin hydration is studied within the model of constant pH solution. Several implicit solvation models were chosen for the determination of pKa and pK constants of the hydration reactions. The polarizable dielectric model (DPCM), integral equation formalism polarizable model (IEFPCM), and polarizable conductor model (CPCM) were combined with the 'united atom model for Hartree-Fock' (UAHF) method for cavity construction and the B3LYP/6-31++G(2dp,2pd) level of calculations for the determination of electronic energies. The results were compared with the COSMO-RS and SM8 model developed by Truhlar (with M06 and MPWX functionals and the charge model CM4). The RMS difference between experimental and calculated pKa values of cis/ transplatin, water, HCl, and NH4 + was used to evaluate accuracy of calculations. The DPCM model was confirmed to perform the best. The predicted pKa constants were used in Legendre transformation for the estimation of the ?G
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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