Insight into the solvent effect: a density functional theory study of cisplatin hydrolysis.
The solvent effect on reactions in solutions is crucial for many systems. In this study, the reaction barrier with respect to the number of solvent molecules included in the system is systematically studied using density function theory calculations. Our results show that the barriers rapidly converge with respect to the number of solvent molecules. The solvent effect is investigated by calculating cisplatin hydrolysis in several types of solvents. The results are analyzed and a linear relationship between the reaction barrier and the interaction strength of solvent-reactants is found. Insight into the general solvent effect is obtained.
Song
Tao
T
School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast, BT9 5AG, United Kingdom.
Hu
P
P