化学
SN2反应
齿合度
水解
密度泛函理论
螯合作用
水溶液
活化能
反应速率常数
计算化学
放热反应
立体化学
对接(动物)
吡咯烷
药物化学
结晶学
金属
物理化学
动力学
有机化学
护理部
物理
医学
量子力学
作者
Swarup Kumar Tarai,Saikat Mandal,Rituparna Bhaduri,Angana Pan,B Venkata Pera Reddy,Koyel Misra,Sankar Ch. Moi
标识
DOI:10.1016/j.chemphys.2021.111390
摘要
Theoretical hydrolysis mechanism of Pt(II) and Pd(II) dichloro complexes with bidentate N, N chelated cis-[Pt(AEP)Cl2] and cis-[Pd(AEP)Cl2] (where AEP = 1-(2-Aminoethyl)-pyrrolidine) were studied with the help of DFT. Penta-coordinated transition state (T.S.) of hydrolysis of Pt(II)/Pd(II) complex through SN2 mechanistic pathway for both the probable reactions were fully optimized. The characterization of T.S of different hydrolysis paths of both the complexes were performed using density functional (DFT) theory at B3LYP, MPW1PW91 and PBEPBE level of theory. Both the steps are exothermic in nature and the computed activation parameters support the hydrolysis process proceeds through SN2 mechanistic pathway in both the Pt(II)/Pd(II) dichloro complexes. The rate constants for hydrolysis process were deduced from the Eyring equation, and the result suggests that the second step required higher activation energy than in the first step, i.e. second step is the rate-determining step. Molecular docking of the complexes with B-DNA has been explored to obtain best bonding with suitable conformation and corresponding interaction forces in their docked structures.
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