Isotopic effects on the hydrolysis of anticancer drug titanocene dichloride:a DFT study

Anticancer activity of titanocene dichloride namely bis (cyclopentadienyl) titanocenedichloride, Cp۲TiCl۲, Cp = ۵-(C۵H۵)۲) has been discovered in the ۱۹۸۰s, and since then it hasattracted continuous attention in the experimental literature [۱-۷]. In this work, hydrolysis of theanticancer drug titanocene dichloride complex was illustrated using the quantum mechanicalmethod. BP۸۶ functional and basis sets of ۶-۳۱۱G(d,p) and Def۲-TZVPPD for the main groupelement and Ti atoms, respectively, were considered. Two typical reactions involved in thecomplex hydrolysis include the first and second hydrolysis processes: first hydrolysis:[Cp۲TiCl۲].H۲O (R۱A)  [Cp۲TiCl (OH۲)]Cl (PA۱) and second hydrolysis: [Cp۲TiCl(OH۲)]+.H۲O (R۲A) {[Cp۲Ti(OH۲)۲].Cl} + (PA۲). It was tried to show how the thermodynamic, andkinetic parameters of titanocene dichloride hydrolysis were affected by the replacing of hydrogenatoms of Cp ligand with deuterium

Keywords:

Anticancer Drug , Isotopic Effects , Hydrolysis , Titanocene Dichloride