[Zurück]

S. Mukherjee, V. Reddy, I. Mitra, W. Linert, S. Moi:
"Hydrolysis mechanism of (N, N) chelated cytotoxic Pt/Pd(II)-dichloro complexes: A theoretical approach";
Chemical Physics Letters, 678 (2017), S. 241 - 249.

Two cytotoxic complexes cis-[Pt(MAMP)Cl2], 1 and cis-[Pd(MAMP)Cl2], 2 (where, MAMP = 2-[(Methyla mino)methyl]pyridine) have been considered to explore their hydrolysis mechanism through Density Functional Theory. The stationary states on potential energy surfaces are optimized and characterized. Activation parameters and rate constants for hydrolysis of the complexes have been calculated in CPCM model and compared with that of renowned anticancer drugs. Second step is the ratedetermining step with greater activation energy for both the complexes. Time Dependent Density Functional Theory is performed in order to understand the nature of electronic transition in the complexes.

Hydrolysis mechanism, 2-[(Methylamino)methyl]pyridine, Pt(II)/Pd(II) complexes, TD-DFT, Potential energy surface

http://dx.doi.org/10.1016/j.cplett.2017.04.069