title: UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺.
abstract: 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.
authors.affiliation: Université de Lorraine Nancy, Théorie, Modélisation, Simulation, SRSMC UMR 7565, Boulevard des Aiguillettes BP 70239, 54506, Vandoeuvre-lès-Nancy, France, agisilaos.chantzis@univ-nantes.fr.
authors.forename: Agisilaos
authors.initials: A
authors.lastname: Chantzis
authors.forename: Thibaut
authors.initials: T
authors.lastname: Very
authors.forename: Stéphane
authors.initials: S
authors.lastname: Despax
authors.forename: Jean-Thomas
authors.initials: JT
authors.lastname: Issenhuth
authors.forename: Alex
authors.initials: A
authors.lastname: Boeglin
authors.forename: Pascal
authors.initials: P
authors.lastname: Hébraud
authors.forename: Michel
authors.initials: M
authors.lastname: Pfeffer
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.forename: Xavier
authors.initials: X
authors.lastname: Assfeld
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry* / Q000378:metabolism; D059371:DNA, B-Form / Q000737:chemistry* / Q000378:metabolism; D007364:Intercalating Agents / Q000737:chemistry / Q000378:metabolism; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009690:Nucleic Acid Conformation; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013053:Spectrophotometry / Q000379:methods*; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D056831:Coordination Complexes; D059371:DNA, B-Form; D007364:Intercalating Agents; D009942:Organometallic Compounds; D014867:Water; D012428:Ruthenium