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Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (38 views)

Improta R, Santoro F, Barone V, Lami A

J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.

Abstract
A simple vibronic model aimed at investigating the interplay between bright excitonic states and dark charge-transfer (CT) states in stacked adenine (Ade) nucleobases is presented. Two orbitals (the HOMO and the LUMO) for each Ade site have been included in the electronic Hamiltonian, whose parameters have been fitted to reproduce the main features of the absorption spectra of two stacked 9-methyladenine (9Me-A) molecules, computed in aqueous solution at the PCM/TD-PBEO level. Three modes for each adenine unit have been included in the Hamiltonian, to describe the main structural changes among the different excited state minima of the adenine stacked dimer, as described at the TD-DFT level. The developed vibronic Hamiltonian (four electronic states and six nuclear coordinates) has been adopted to perform quantum dynamical calculations of a photoexcited Ade stacked dimer, utilizing the multiconfigurational time-dependent Hartree method. The obtained results indicate that the transfer between the bright excitonic state and the CT state is fast and effective. © 2009 American Chemical Society.

Affiliations ▼
*** IBB - CNR Affiliation

Dipartimento di Chimica and INSTM, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture E Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy

Area della Ricerca, Istituto per i Processi Chimico-Fisici Del Consiglio Nazionale Delle Ricerche (IPCF-CNR), Via G Moruzzi 1, I-56124 Pisa, Italy

Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

Details ▼
Impact factor: 2.775, 5-year impact factor: 2.794

Paper type: Journal Article,

Keywords: Aqueous Solutions, Charge-Transfer Excited State, Dft Levels, Electronic Hamiltonian, Excitonic State, Nuclear Coordinates, Nucleobases, Orbitals, Polynucleotides, Quantum Dynamical Calculations, Structural Change, Time-Dependent Hartree Method, Nucleic Acids, Adenine, Single Stranded Dna, Water, Article, Chemistry, Dimerization, Electron Transport, Quantum Theory, Solution And Solubility, Vibration, Single-Stranded, Time Factors,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-73949102640&partnerID=40&md5=78ded56863dfff48bc99796f1116140a

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* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (42 views)
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* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (40 views)
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2 Records (2 excluding Abstracts and Conferences).
Total impact factor: 17.14 (17.14 excluding Abstracts and Conferences).
Total 5-year impact factor: 16.623 (16.623 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] AQUEOUS AND [btitle, keywords, abstract] SOLUTIONS AND [btitle, keywords, abstract] CHARGE AND [btitle, keywords, abstract] TRANSFER AND [btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATE)) AND NOT [id] = 9049



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