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

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 reacti...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2012-09, Vol.14 (36), p.12571-12579
Main Authors: Michera, Lud k, Nekadová, Michaela, Burda, Jaroslav V
Format: Article
Language:English
Subjects:
Chemistry
Cisplatin - chemistry
Computation
Constants
Entropy
Exact sciences and technology
General and physical chemistry
Gibbs free energy
Glycine
Glycine - chemistry
Hydrogen-Ion Concentration
Mathematical models
Physical chemistry
Quantum Theory
Solutions
Thermodynamics
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Summary: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 p K a values of the reactants and products were determined. The reaction Gibbs free energies and p K a values were used for determination of the transformed thermodynamic potential G with pH as a natural variable. In this study interaction between glycine and cisplatin is explored.
ISSN:1463-9076
1463-9084
DOI:10.1039/c2cp41016h