A detailed quantum chemical investigation on the hydrolysis mechanism of osmium() anticancer drug, (ImH)[-OsCl(DMSO)(Im)] (Os-NAMI-A; Im = imidazole)

Detailed hydrolysis mechanism of osmium( iii ) anticancer drug, (ImH)[ trans -OsCl 4 (DMSO)(Im)] (Os-NAMI-A; Im = imidazole, DMSO = dimethyl sulfoxide) has been investigated using density functional theory (DFT) in combination with CPCM solvation model. In the first hydrolysis step, faster aquation...

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Bibliographic Details
Published in:New journal of chemistry 2021-03, Vol.45 (12), p.5682-5694
Main Authors: Pradhan, Amit Kumar, Shyam, Abhijit, Mondal, Paritosh
Format: Article
Language:English
Subjects:
Activation energy
Cancer
Cartesian coordinates
Density functional theory
Dimethyl sulfoxide
Gibbs free energy
Hydrogen bonding
Hydrolysis
Imidazole
Ligands
Osmium
Quantum chemistry
Solvation
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