Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods

FP Rotzinger - Chemical reviews, 2005 - ACS Publications
The detailed understanding of chemical reactions still represents a major challenge for
experimental as well as theoretical chemists. The enormous progress in both hard-and …

Thermodynamic and kinetic studies on reactions of Pt (II) complexes with biologically relevant nucleophiles

N Summa, W Schiessl, R Puchta… - Inorganic …, 2006 - ACS Publications
The effect of different N− N spectator ligands on the reactivity of platinum (II) complexes was
investigated by studying the water lability of [Pt (diaminocyclohexane)(H2O) 2] 2+(Pt …

Cisplatin interaction with cysteine and methionine, a theoretical DFT study

T Zimmermann, M Zeizinger, JV Burda - Journal of inorganic biochemistry, 2005 - Elsevier
Interactions of hydrated cisplatin complexes with sulphur-containing amino acids cysteine
and methionine were explored. The square-planar cis-[Pt (NH3) 2 (H2O) X]+ complexes …

trans effect and trans influence: importance of metal mediated ligand–ligand repulsion

B Pinter, V Van Speybroeck, M Waroquier… - Physical Chemistry …, 2013 - pubs.rsc.org
The trans effect and trans influence were investigated and rationalized in the aminolysis, a
typical nucleophilic substitution reaction, of trans-TPtCl2NH3 complexes (T= NH3, PH3, CO …

The trans effect in square‐planar platinum (II) complexes—A density functional study

Z Chval, M Sip, JV Burda - Journal of computational chemistry, 2008 - Wiley Online Library
The mechanism of substitution water exchange reactions in square planar trans‐Pt [(NH3)
2T (H2O)] n+ complexes is studied (T H2O, NH3, OH−, F−, Cl−, Br−, H2S, CH3S−, SCN …

Hydration process as an activation of trans‐ and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic …

JV Burda, M Zeizinger… - Journal of computational …, 2005 - Wiley Online Library
The thermodynamic and kinetic aspects of hydration reactions of cis‐/transplatin were
explored. The polarizable continuum model was used for estimation of solvent effects. Using …

Factors governing the kinetic competition of nitrogen and sulfur ligands in cisplatin binding to biological targets

DV Deubel - Journal of the American Chemical Society, 2004 - ACS Publications
The kinetic competition of sulfur and nitrogen nucleophiles L in the substitution reactions of
cisplatin derivatives, cis-[PtII (NH3) 2 (X)(OH2)] n++ L→ cis-[PtII (NH3) 2 (X)(L)] m++ H2O …

A theoretical study on the hydrolysis process of the antimetastatic ruthenium (III) complex NAMI-A

J Chen, L Chen, S Liao, K Zheng… - The Journal of Physical …, 2007 - ACS Publications
A hydrolysis process of the anticancer drug ImH [trans-Ru (III) Cl4 (DMSO)(Im)](nicknamed
NAMI-A; Im= imidazole, DMSO= dimethyl sulfoxide) has been studied by using density …

Novel approach to accurately predict bond strength and ligand lability in platinum-based anticancer drugs

M Ponce-Vargas, J Klein, E Hénon - Dalton Transactions, 2020 - pubs.rsc.org
Prompted by the antineoplastic properties of cisplatin, a plethora of platinum (II)-based
complexes have been synthesized in the past decades. At present, their rational design is …

Hydrogen bonding, solvation, and hydrolysis of cisplatin: A theoretical study

A Robertazzi, JA Platts - Journal of Computational Chemistry, 2004 - Wiley Online Library
Density functional calculations on a range of hydrogen bonded clusters of cisplatin are
reported. A systematic search of 1: 1 cisplatin: water complexes reveals only three stable …