UV–vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2-bipy)(dppz)(2,2-ArPy)]+

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• 作者：Agisilaos Chantzis (1) (2)
  Thibaut Very (1) (2)
  Stéphane Despax (3)
  Jean-Thomas Issenhuth (4)
  Alex Boeglin (3)
  Pascal Hébraud (3)
  Michel Pfeffer (4)
  Antonio Monari (1) (2)
  Xavier Assfeld (1) (2)
  
• 关键词：Electronic spectra ; TDDFT ; QM/MM ; Environmental effects ; Ru(II) complexes ; DNA
• 刊名：Journal of Molecular Modeling
• 出版年：2014
• 出版时间：March 2014
• 年：2014
• 卷：20
• 期：3
• 全文大小：3,012 KB
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• 作者单位：Agisilaos Chantzis (1) (2)
  Thibaut Very (1) (2)
  Stéphane Despax (3)
  Jean-Thomas Issenhuth (4)
  Alex Boeglin (3)
  Pascal Hébraud (3)
  Michel Pfeffer (4)
  Antonio Monari (1) (2)
  Xavier Assfeld (1) (2)
  
  1. Université de Lorraine Nancy, Théorie, Modélisation, Simulation, SRSMC UMR 7565, Boulevard des Aiguillettes BP 70239, 54506, Vandoeuvre-lès-Nancy, France
  2. CNRS, Théorie, Modélisation, Simulation, SRSMC UMR 7565, Boulevard des Aiguillettes BP 70239, 54506, Vandoeuvre-lès-Nancy, France
  3. IPCMS CNRS UMR 7504, 23 Rue de Loess, 67034, Strasbourg, France
  4. Institut de Chimie, UMR 7177, CNRS/Université de Strasbourg, Laboratoire de Synthèses Métallo-Induites, 4, rue Blaise Pascal, 67000, Strasbourg, France
  
• ISSN：0948-5023

文摘

The synthesis of a new Ru(II) complex is reported. Its absorption spectrum when interacting with DNA in water was calculated at the hybrid quantum mechanics molecular mechanics level of theory and compared with experimental data. The vertical transitions were computed using time-dependent density functional theory in the linear response approximation. The complex and its environment were treated at the quantum mechanical and molecular mechanical levels, respectively. The effects of the environment were investigated in detail and conveniently classified into electrostatic and polarization effects. The latter were modeled using the computationally inexpensive “electronic response of the surroundings-method. It was found that the main features of the experimental spectrum are nicely reproduced by the theoretical calculations. Moreover, analysis of the most intense transitions utilizing the natural transition orbital formalism revealed important insights into their nature and their potential role in the irreversible oxidation of DNA, a phenomenon that could be relevant in the field of cancer therapy. Figure The Ru(II) complex intercalated into the DNA helix.