Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2]: insights from DFT calculations

被引：47

作者：

Salassa, Luca ^{[1
]}

Phillips, Hazel I. A. ^{[1
]}

Sadler, Peter J. ^{[1
]}

机构：

[1] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 44期

基金：

英国工程与自然科学研究理事会;

关键词：

MOLECULAR CALCULATIONS; EXCITATION-ENERGIES; CHARGE-TRANSFER; PHOTODISSOCIATION; LIGAND; CL; APPROXIMATION; SPECTROSCOPY; STATES; ATOMS;

D O I：

10.1039/b912496a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory (DFT) and time-dependent DFT (TD-DFT) provide new insights into the photodegradation pathways of the cytotoxic complex cis,trans,cis-[Pt(N-3)(2)(OH)(2)(NH3)(2)] allowing assignment of (LMCT)-L-1 transitions in the visible region of the UV-Vis spectrum; upon excitation to these low-energy (LMCT)-L-1 states, release of one N-3(-) ligand is facilitated, and on triplet formation, the dissociation of both NH3 and N-3(-) groups trans to each other is promoted with no apparent reduction of the Pt-IV centre.

引用

页码：10311 / 10316

页数：6

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