Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study.
Combined Car-Parrinello and time-dependent DFT calculations performed on [Ru(phen)2dppz]2+ intercalated into an adenine-thymine tetramer reveal a remarkable influence of the base pairs in determining the electronic structure and the character of the excited states involved in the absorption and emission processes.
Fantacci
Simona
S
Istituto CNR di Scienze e Tecnologie Molecolari (ISTM-CNR), c/o Dipartimento di Chimica, Università di Perugia, I-06213 Perugia, Italy. simona@thch.unipg.it
De Angelis
Filippo
F
Sgamellotti
Antonio
A
Marrone
Alessandro
A
Re
Nazzareno
N
D000042:Absorption; D004247:DNA / Q000737:chemistry*; D004735:Energy Transfer; D007364:Intercalating Agents / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D010777:Photochemistry; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry*; D013997:Time Factors
D007364:Intercalating Agents; D009942:Organometallic Compounds; D012428:Ruthenium; D004247:DNA