Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: an integrated Car-Parrinello and TDDFT study |
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| Authors: | Fantacci Simona De Angelis Filippo Sgamellotti Antonio Marrone Alessandro Re Nazzareno |
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| Institution: | 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 |
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| Abstract: | 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. |
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