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Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (55 visite)

Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M

J Phys Chem Lett (ISSN: 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.

Tipo di articolo: Journal Article,

Impact factor: 9.353

Impact factor a 5 anni: 8.334

Parole chiave: Non disponibili.

Url: Non disponibile.

For the first time, ultrafast deactivations of photoexcited water-solvated pyrimidine nucleosides are mapped employing hybrid QM(CASPT2)/MM(AMBER) optimizations that account for explicit solvation, sugar effects, and dynamically correlated potential energy surfaces. Low-energy S1/S0 ring-puckering and ring-opening conical intersections (CIs) are suggested to drive the ballistic coherent subpicosecond (<200 fs) decays observed in each pyrimidine, the energetics controlling this processes correlating with the lifetimes observed. A second bright 1pi2pi* state, promoting excited-state population branching and leading toward a third CI with the ground state, is proposed to be involved in the slower ultrafast decay component observed in Thd/Cyd. The transient spectroscopic signals of the competitive deactivation channels are computed for the first time. A general unified scheme for ultrafast deactivations, spanning the sub- to few-picosecond time domain, is eventually delivered, with computed data that matches the experiments and elucidates the intrinsic photoprotection mechanism in solvated pyrimidine nucleosides.
*** IBB - CNR ***

Dipartimento di Chimica Industriale "Toso Montanari" Viale del Risorgimento, 4, 40136 Bologna, Italy., Laboratoire de Chimie UMR 5182, Universite Lyon, ENS de Lyon, CNRS, Universite Lyon 1 , F-69342 Lyon, France., Istituto di Biostrutture e Bioimmagini CNR , Via Mezzocannone 16, I-80134 Napoli, Italy.,
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Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (51 visite)
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2016 Aug 21; 18(31): 21241-21245.
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (132 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2015; 119(24): 7491-7502.
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Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (98 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
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Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (93 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (75 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (95 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (87 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
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Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (89 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
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8 Records (8 escludendo Abstract e Conferenze).
Impact factor totale: 35.09 (35.09 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 36.161 (36.161 escludendo Abstract e Conferenze).

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