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 INCIPIT ISTAPCA Fondo Europeo Pesca Euro-BioImaging Fondazione Veronesi LightDyNAmics INMiND Instruct-IT PRIN eHealthNet Ponrec MFAG Grant MERITCollegamenti
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 Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (98 visite) J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964. Tipo di articolo: Journal Article, Comparative Study, Impact factor: 3.39 Impact factor a 5 anni: 5.364 Parole chiave: Cytosine, Excited States, Nucleic Acids, Stacking, Time-Dependent Density Functional Theory, Charge Transfer, Cytosine Dimers, Stacked Nucleobases, Polymer, Article, Chemical Model, Chemical Structure, Chemistry, Comparative Study, Dimerization, Quantum Theory, Molecular, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-41549147727&partnerID=40&md5=23d21a3e3af53f7b66043cf8b5bb06c1 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 π-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 (S 1)2. TD-PBEO, TD-LC-ωPBE, and TD-M05-2X provide a picture very similar to that obtained at the CASPT2 level by Merchan et al. (J Chem Phys 2006, 125, 231102), predicting that (S1)2 has a minimum for R ∼ 3Å, with a binding energy of ∼0.5 eV, whereas TD-B3LYP, TD-CAM-B3LYP, and TD-PBE understimate the binding energy. However, independently of the functional employed, no low-energy spurious charge transfer transitions are predicted by TD-DFT calculations, also when a nonsymmetric dimer is investigated, providing encouraging indications for the use of TD-DFT for studying the excited state of π -stacked nucleobases. © 2007 Wiley Periodicals, Inc. *** IBB - CNR *** Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 1, I-56124 Pisa, Italy Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte S. 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