A density functional study on the hydrolysis process of non-classical transplatin(II) with two same planar heterocycle amines

作者：Yuan Qing Hui^*; Zhou Li Xin

来源：Chinese Journal of Chemistry, 2007, 25(11): 1604-1611.

DOI：10.1002/cjoc.200790297

• hydrolysis
• DFT
• non-classical transplatin
• planar heterocycle
• transition state

In the present work, the hydrolysis process of non-classical transplatin(II) with two same planar heterocycle amines has been studied using hybrid density functional theory (B3LYP) and IEF-PCM solvation models. Optimizations were performed at the B3LYP level using a combined basis set of (LanL2DZ 6-31 G(d,p)) with single-point energy evaluations using the 133LYP/6-31 G(3df,2pd) approach in vacuo and in aqueous solution. For the obtained structures of reactants, intermediates, transition states, and products, both thermodynamic (reaction energies and Gibbs energies) and kinetic (reaction barriers) characteristics were estimated. In comparison with cisplatin, decreased activation energies were obtained. The result implies that the non-classical transplatin with two same planar heterocycle amines increases the equatorial steric effect and lowers reaction barriers, which may assist in designing novel Pt-based anticancer drugs.

• 出版日期2007-11
• 单位暨南大学