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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 (72 visite)

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.

Tipo di articolo: Journal Article,

Impact factor: 2.899

Impact factor a 5 anni: 2.98


Parole chiave: 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

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.
*** IBB - CNR ***

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
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E Data iniziale: Data finale: [X]   E Sede:  E    Affiliazione IBB   [Pulisci modulo]

* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (65 visite)
Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
New Journal Of Chemistry, 2009; 33: 991-991.
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1 Records (0 escludendo Abstract e Conferenze).
Impact factor totale: 3.159 (0 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 2.837 (0 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Aqueous Solutions" OR [btitle] "Charge-Transfer Excited State" OR [btitle] "Dft Levels" OR [btitle] "Electronic Hamiltonian" OR [btitle] "Excitonic State") AND NOT [id] = 9049)







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