Probing DNA photocleavage efficiencies of Ru(II) polypyridyl complexes: Theoretical calculation of redox potentials

被引：5

作者：

Miao, Ti-Fang ^{[1
]}

Li, Shuang ^{[1
]}

Chen, Quan ^{[2
]}

Wang, Na-Li ^{[1
]}

Zheng, Kang-Cheng ^{[3
]}

机构：

[1] Huaibei Normal Univ, Coll Chem & Mat Sci, Huaibei 235000, Peoples R China

[2] Henan Univ Sci & Technol, Chem Engn & Pharmaceut Sch, Luoyang 471003, Peoples R China

[3] Sun Yat Sen Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Bioinorgan & Synthet Chem, Guangzhou 510275, Guangdong, Peoples R China

来源：

INORGANICA CHIMICA ACTA | 2013年 / 407卷

基金：

中国国家自然科学基金;

关键词：

Ru(II) polypyridyl complex; DNA photocleavage; Redox potential; DFT; EFFECTIVE CORE POTENTIALS; SET MODEL CHEMISTRY; RUTHENIUM(II) COMPLEXES; ELECTRON-TRANSFER; MOLECULAR CALCULATIONS; TOTAL ENERGIES; CLEAVAGE; BINDING; MECHANISM; OXIDATION;

D O I：

10.1016/j.ica.2013.07.037

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Theoretical studies on DNA-photocleavage efficiencies of Ru(II) polypyridyl complexes 1-4 have been carried out using the density functional theory (DFT) method. First, the redox potentials of Ru(II) polypyridyl complex were computed using different functionals. Secondly, the redox potentials of complexes 1-4 in the excited state were accurately computed. Finally, the trend in DNA-photocleavage efficiencies (phi) of complexes 1-4, i.e., phi (4) > phi (3) > phi (2) > phi (1), were reasonably explained by the excited-state reduction potentials. In particular, the DNA-photocleavage efficiency of a new Ru(II) complex 4 was predicted. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：37 / 40

页数：4

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