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Issue 36, 2012
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Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+

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Abstract

The UV/Visible absorption properties of a polypyridyl ruthenium complex upon intercalation on DNA are studied at the mixed quantum mechanics molecular mechanics level of theory. Vertical excitation transitions are computed by time dependent density functional theory. Particular emphasis is put on the different levels at which the macromolecular environment is treated, and in particular on the analysis of the effect of mechanical, electrostatic and polarizable embedding. We show that with the highest level of theory the experimental absorption wavelengths are reproduced with a difference of only 2 or 3 nm for the low energy bands. The systematic analysis of the individual vertical transitions allows us to get much more insights into the role played by the environment, in particular, in metal to ligand and intra ligand charge transfer transitions that can lead to the production of DNA oxidative lesions exploitable in phototherapy.

Graphical abstract: Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+

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Publication details

The article was received on 23 Mar 2012, accepted on 04 May 2012 and first published on 04 May 2012


Article type: Paper
DOI: 10.1039/C2CP40935F
Citation: Phys. Chem. Chem. Phys., 2012,14, 12496-12504
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    Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+

    T. Very, S. Despax, P. Hébraud, A. Monari and X. Assfeld, Phys. Chem. Chem. Phys., 2012, 14, 12496
    DOI: 10.1039/C2CP40935F

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