Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista)

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  • Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Santoro Fabrizio (a), Barone Vincenzo (b), Improta Roberto (c) (2007)
    Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case
    in Journal of computational chemistry
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Santoro Fabrizio (a), Barone Vincenzo (b), Improta Roberto (c) (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) Istituto per i Processi Chimico-Fisici - CNR, Area della Ricerca del CNR Via Moruzzi,1 I-56124 Pisa, Italy (b) Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy (c) Istituto di Biostrutture e Bioimmagini - CNR Via Mezzocannone 6. I-80134 Napoli, Italy (literal)
Titolo
  • Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (literal)
Abstract
  • By using calculations rooted in the Time Dependent Density Functional Theory (TD-DFT) we have investigated how the lowest energy excited states of a face-to-face $\pi$-stacked cytosine dimer vary with the intermonomer distance (R). The perfomances of different density functionals have been compared, focussing mainly on the lowest energy single excited state of the dimer {\bf (S$_1$)$_2$}. TD-PBE0, TD-LC-PBE0 and TD-M05-2X provide a picture very similar to that obtained at the CASPT2 level by Merchan et coll. (J. Chem. Phys 2006, 125, 231102), predicting that {\bf (S$_1$)$_2$} has a minimum for R$\sim$\AA$, with a binding energy of $\sim{2}.5 eV, whereas TD-B3LYP, TD-CAM-B3LYP and TD-PBE understimate the binding energy. However, independently of the functional emploied, no low-energy spurious Charge Transfer transitions are predicted by TD-DFT calculations, also when a non-symmetrical dimer is investigated, providing encouraging indications for the use of TD-DFT for studying the excited state of $\pi$-stacked nucleobases. (literal)
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