Reactions of cisplatin and glycine in solution with constant pH: a computational study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10128544" target="_blank" >RIV/00216208:11320/12:10128544 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c2cp41016h" target="_blank" >http://dx.doi.org/10.1039/c2cp41016h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c2cp41016h" target="_blank" >10.1039/c2cp41016h</a>

Result language
angličtina
Original language name
Reactions of cisplatin and glycine in solution with constant pH: a computational study
Original language description
In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase and implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms the corresponding character of all the complexes from examined reaction coordinates. The enthalpy and entropy contributions to Gibbs free energies were estimated from the vibrational frequencies and statistical canonical ensemble model. In the solution, several deprotonated forms were considered, and pK(a) values of the reactants and products were determined. The reaction Gibbs free energies and pK(a) values were used for determination of the transformed thermodynamic potential Delta G' with pH as a natural variable.
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)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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