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The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (105 visite)

Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A

Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.

Tipo di articolo: Journal Article,

Impact factor: 2.939

Impact factor a 5 anni: 2.793


Parole chiave: Adenine, Chemistry, Dimerization, Electron, Laser, Light, Photochemistry, Quantum Theory, Article, Photochemical Processes,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84881093177&partnerID=40&md5=da255e7b5468519274f899d04c898d0f

We investigate the quantum dynamics of the internal conversion of excitons into charge transfer (CT) states in single-strand oligomers of adenine (A n) of different length (n up to 10 units) excited by a short-time laser pulse. Calculations are based on a model vibronic Hamiltonian whose parameters are fitted to accurate time-dependent density functional theory (TD-DFT) calculations, which was shown to reproduce the experimental absorption spectrum with the increase of n. As a first step, we analyze the impact of the vibrational motion on the population transfer in the dimer, highlighting that it causes loss of coherence and slows down the dynamics. For longer oligomers we resort to a simplified approach considering only electronic states and solving the equation of motion for the density matrix driven by inter-state couplings. In this way we are able also to include phenomenologically dephasing terms that mainly simulate intra-molecular effects, and lifetimes of local excitations mimicking monomer-like decay processes. Relaxation effects, whose role is to drive the system towards the thermal equilibrium allowing population exchange among states, are deliberately not considered here, since the focus is on very short-time dynamics. We consider both the cases of an instantaneous and of a finite-time (full width at half maximum 50 fs) laser pulse. According to our calculations, the photoexcited oligomers exhibit a complex dynamics and CT population rises on a 20-30 fs timescale and it persists even on the picosecond timescale. CT population increases with the length of the oligomer and it is only weakly dependent on the relative stability of CT and exciton states (within a range of 1500 cm-1). The chain length already modifies the photoexcited dynamics for A2 and A4 systems, but this effect saturates for small n so that the A10 oligomer is also representative of longer chains. © 2013 The Royal Society of Chemistry and Owner Societies.
*** IBB - CNR ***

CNR - Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organo Metallici (ICCOM-CNR), UOS di Pisa Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

University of Málaga, Physical Chemistry, Faculty of Science, Málaga 29071, Spain

INSTM UdR Pisa, C/o Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy

University of M laga, Physical Chemistry, Faculty of Science, M laga 29071, Spain
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Bittner, E. R., Lattice theory of ultrafast excitonic and charge-transfer dynamics in DNA (2006) J. Chem. Phys., 125, pp. 094909-094920

Blankenship, R. E., Tiede, D. M., Barber, J., Brudvig, G. W., Fleming, G., Ghirardi, M., Gunner, M. R., Sayre, R. T., Comparing photosynthetic and photovoltaic efficiencies and recognizing the potential for improvement (2011) Science, 332, pp. 805-809

Clarke, T. M., Durrant, J. R., Charge photogeneration in organic solar cells (2010) Chem. Rev., 110, pp. 6736-6767

Merrifield, R. E., Ionized states in a one-dimensional molecular crystal (1961) J. Chem. Phys., 34, pp. 1835-1839

Bittner, E. R., Frenkel exciton model of ultrafast excited state dynamics in at DNA double helices (2007) J. Photochem. Photobiol., A, 190, pp. 328-334

Beck, H., J ckle, A., Worth, G. A., Meyer, H. -D., The multiconfiguration time-dependent Hartree (MCTDH) method: A highly efficient algorithm for propagating wavepackets (2000) Phys. Rep., 324, pp. 1-105

Meyer, H. -D., Gatti, F., Worth, G. A., (2009) Multidimensional Quantum Dynamics. MCTDH Theory and Applications, , ed., Wiley VCH, Weinheim

Balevi ius, Jr. V., Gelzinis, A., Abramavicius, D., Man al, T., Valkunas, L., Excitation dynamics and relaxation in a molecular heterodimer (2012) Chem. Phys., 404, pp. 94-102

Lange, A. W., Herbert, J. M., Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the 1 * excitonic bright states (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Vay, I., Gustavsson, T., Douki, T., Berlin, Y., Markovitsi, D., Electronic excitation energy transfer between nucleobases of natural DNA (2012) J. Am. Chem. Soc., 134, pp. 11366-11368

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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
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* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (97 visite)
Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
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* Mapping key interactions in the dimerization process of HBHA from Mycobacterium tuberculosis, insights into bacterial agglutination (108 visite)
Esposito C, Cantisani M, D'Auria G, Falcigno L, Pedone E, Galdiero S, Berisio R
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2012 Mar 23; 586(6): 659-667.
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* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (70 visite)
Dargiewicz M, Biczysko M, Improta R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (80 visite)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
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* Development of an efficient and low-cost protocol for the manual PNA synthesis by Fmoc chemistry (112 visite)
Avitabile C, Moggio L, D'Andrea LD, Pedone C, Romanelli A
Tetrahedron Letters (ISSN: 0040-4039), 2010 Jul 21; 51(29): 3716-3718.
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* Copper binds the carboxy-terminus of trefoil protein 1 (TFF1), favoring its homodimerization and motogenic activity (97 visite)
Tosco A, Monti MC, Fontanella B, Montefusco S, D'Andrea LD, Ziaco B, Baldantoni D, Rio MC, Marzullo L
Cell Mol Life Sci Cellular And Molecular Life Sciences (ISSN: 1420-9071electronic, 1420-682xlinking), 2010 Jun; 67(11): 1943-1955.
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* Nobel prize in chemistry 2009: When biology turns into chemistry (66 visite)
Berisio R, Baram D, Keinan E
Isr J Chem (ISSN: 0021-2148), 2010 Jun; 50(1): 24-26.
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* The Italian affair: The employment of parallel-plate ionization chambers for dose measurements in high dose-per-pulse IORT electron beams (89 visite)
Cella L, Liuzzi R, Salvatore M
Med Phys Medical Physics (ISSN: 0094-2405), 2010 Jun; 37(6): 2918-2924.
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* PNA zipper as a dimerization tool: development of a bZip mimic (108 visite)
Pensato S, Renda M, Leccia F, Saviano M, D'Andrea LD, Pedone C, Pedone PV, Romanelli A
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 May; 93(5): 434-441.
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* STUDY OF THE RADICAL SPECIES INDUCED BY ELECTRON-BEAM IRRADIATION IN VACUUM ON BIOMEDICAL UHMWPE (72 visite)
Visco AM, Campo N, Vagliasindi LI, Tabbì G
International Journal Of Polymer Analysis And Characterization (ISSN: 1023-666x), 2010; 15(7): 424-437.
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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (86 visite)
Santoro F, Barone V, Lami A, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
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* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (89 visite)
Angeli C, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), 2009 May 7; 130(17): N/D-N/D.
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* Estimation of free electron fraction value p for a parallel-plate ionization chamber in high dose per pulse IORT electron beams (96 visite)
Liuzzi R, Salvatore M, Cella L
World Congress On Medical Physics And Biomedical Engineering (ISSN: 1680-07379783642034725), 2009; 25(1): 998-1000.
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* Gadd45beta dimerization does not affect MKK7 binding (83 visite)
Tornatore L, Montil SM, Marasco D, Dathan N, Vitale RM, Benedetti E, Pedone C, Papa S, Franzoso G, Ruvo M
Adv Exp Med Biol (ISSN: 0065-2598, 0065-2598print), 2009; 611: 367-368.
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* 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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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (71 visite)
Improta R, Ferrante C, Bozio R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
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* Structure and dimerization of the teleost transmembrane immunoglobulin region (108 visite)
Merlino A, Varriale S, Coscia MR, Mazzarella L, Oreste U
Journal Of Molecular Graphics & Modelling (ISSN: 1093-3263), 2008 Oct; 27(3): 401-407.
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* PNA zipper: inducing dimerization of the basic region of a bZip protein by a PNA duplex (63 visite)
Pensato S, Saviano M, Renda M, Leccia F, Pedone P, Pedone C, Romanelli A
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
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* Electron transport properties of calix[4]arene based systems in a metal-molecule-metal junction (87 visite)
Arena G, Deretzis I, Forte G, Giannazzo F, La Magna A, Lombardo G, Raineri V, Sgarlata C, Spoto G
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(5): 756-761.
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* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (72 visite)
Barone V, Newton MD, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (68 visite)
Improta R, Barone V, Newton MD
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
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* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (156 visite)
Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
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* CdO thin films: A study of their electronic structure by electron spin resonance spectroscopy (72 visite)
Gulino A, Tabbì G
Appl Surf Sci (ISSN: 0169-4332), 2005; 245(1-4): 322-327.
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* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (91 visite)
Improta R, Barone V
Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
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* Electron transfer to and conformational preferences of Aib oligo-peptides (87 visite)
Barone V, Formaggio F, Improta R, Polo F, Maran F
Proc Electrochem Soc, 2004; 10: 29-32.
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* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (85 visite)
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
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* Comparison of control of Listeria by nitric oxide redox chemistry from murine macrophages and no donors: Insights into listeriocidal activity of oxidative and nitrosative stress (97 visite)
Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
Free Radic Biol Med Free Radical Biology And Medicine (ISSN: 0891-5849, 0891-5849linking), 2001 Feb 1; 30(3): 268-276.
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Erratum: Solid state and solution conformation of 6-{4-[N-tert- butoxycarbonyl-N-(N'-ethyl)propanamide]imidazolyl}-6- deoxycyclomaltoheptaose: Evidence of self-inclusion of the boc group within the β-cyclodextrin cavity (European Journal of Organic Chemistry (2000) (1065-1076)) (102 visite)
Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
Eur J Org Chem (ISSN: 1434-193x), 2000; (12): 2345-2345.
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47 Records (42 escludendo Abstract e Conferenze).
Impact factor totale: 223.831 (213.775 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 261.683 (250.886 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Chemistry" OR [btitle] "Dimerization" OR [btitle] "Electron" OR [btitle] "Photochemistry" OR [btitle] "Quantum Theory") AND NOT [id] = 10631)







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