Reactions of cisplatin and glycine in solution with constant pH: a computational study
作者： Luděk Michera , Michaela Nekadová , Jaroslav V. Burda
DOI: 10.1039/C2CP41016H
关键词:
摘要: In this study interaction between glycine and cisplatin was explored. The structures were optimized in both gas phase implicit water solution at the B3LYP/6-31G(p)/IEFPCM/UAKS computational level. Vibrational analysis confirms corresponding character of all complexes from examined reaction coordinates. enthalpy entropy contributions to Gibbs free energies estimated vibrational frequencies statistical canonical ensemble model. solution, several deprotonated forms considered, pKa values reactants products determined. used for determination transformed thermodynamic potential ΔG′ with pH as a natural variable.
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