Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (369 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
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Paper type: Journal Article,
Impact factor: 8.709, 5-year impact factor: 8.48
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85018507207&doi=10.1021%2facs.jpclett.7b00316&partnerID=40&md5=20488940fa648c25b4833e7a5d46f04d
Keywords: Aromatic Compounds, Biomolecules, Digital Storage, Ground State, Potential Energy, Quantum Chemistry, Conical Intersection, Deactivation Channel, Photoprotection Mechanisms, Picosecond Time Domain, Pyrimidine Nucleosides, Spectroscopic Signals, State Population, Ultrafast Decay, Excited States,
Affiliations:
*** 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.,
References:
Not available.
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 8.709, 5-year impact factor: 8.48
Url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85018507207&doi=10.1021%2facs.jpclett.7b00316&partnerID=40&md5=20488940fa648c25b4833e7a5d46f04d
Keywords: Aromatic Compounds, Biomolecules, Digital Storage, Ground State, Potential Energy, Quantum Chemistry, Conical Intersection, Deactivation Channel, Photoprotection Mechanisms, Picosecond Time Domain, Pyrimidine Nucleosides, Spectroscopic Signals, State Population, Ultrafast Decay, Excited States,
Affiliations:
*** 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.,
References:
Not available.
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
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 1π2π∗ 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. © 2017 American Chemical Society.
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 1π2π∗ 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. © 2017 American Chemical Society.
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
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View Export to BibTeX Export to EndNote
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J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (650 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (397 views)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (372 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (763 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Caridi A, Cufari A, Lovino R, Palumbo R, Tedesco I
* Influence of Yeast on Polyphenol Composition of Wine (327 views)
Food Technol Biotechnol (ISSN: 1330-9862), 2004 Jan; 42(1): 37-40.
Impact Factor: 0.475
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (337 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (492 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
Impact Factor: 2.425
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Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (620 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
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33 Records (30 excluding Abstracts).
Total impact factor: 166.578 (157.121 excluding Abstracts).
Total 5 year impact factor: 175.613 (166.385 excluding Abstracts).
Total impact factor: 166.578 (157.121 excluding Abstracts).
Total 5 year impact factor: 175.613 (166.385 excluding Abstracts).
369 views. Last view on Thursday 12 September 2024, 22:37:24
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