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Issue 36, 2012
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Reactions of cisplatin and glycine in solution with constant pH: a computational study

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Abstract

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 pKa values of the reactants and products were determined. The reaction Gibbs free energies and pKa values were used for determination of the transformed thermodynamic potential ΔG′ with pH as a natural variable.

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

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Publication details

The article was received on 30 Mar 2012, accepted on 30 Apr 2012, published on 04 May 2012 and first published online on 04 May 2012


Article type: Paper
DOI: 10.1039/C2CP41016H
Citation: Phys. Chem. Chem. Phys., 2012,14, 12571-12579
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    Reactions of cisplatin and glycine in solution with constant pH: a computational study

    L. Michera, M. Nekadová and J. V. Burda, Phys. Chem. Chem. Phys., 2012, 14, 12571
    DOI: 10.1039/C2CP41016H

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