Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path

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Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (83 visite)

Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.

Tipo di articolo: Journal Article,

Impact factor: 3.829

Impact factor a 5 anni: 3.976

Parole chiave: Pseudoisocyanin, Quinoline Derivative, Absorption, Article, Chemistry, Diffusion, Isomerism, Quantum Theory, Raman Spectrometry, Thermodynamics, Spectrum Analysis, Time Factors,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84866433095&partnerID=40&md5=09a8bcc8eff38dae0b4cfbe03d8f333e

The photoisomerisation of 1,1′-diethyl-2,2′-pyridocyanine, regarded by Brooker as the simplest cyanine, is examined in methanol by time-resolved experiments and PCM/TD-CAM-B3LYP calculations. Femtosecond transient absorption, fluorescence upconversion, and stimulated Raman scattering, all with broadband coverage, provide a panoramic view of the photoreaction. On the computational side, evolving distributions on an S 1 minimum-energy path are obtained by solving the Smoluchowski equation for drift and diffusion of torsional motion. Absorption and fluorescence bandshapes are calculated and compared to the observations; near-quantitative agreement implies that the entire S1 path has been observed. Most importantly the global S1 minimum, i.e. the perpendicular "phantom state" P*, can be identified and characterized in this way. Internal conversion of P* (3.7 ps), assisted by solvent equilibration, leads to the hot ground state. Within 5 ps, vibrational bands of cis and trans isomers are recognized with the help of calculated Raman spectra. The differences between observed and simulated spectra are discussed. © 2012 the Owner Societies.

*** IBB - CNR ***

Department of Chemistry, Humboldt-Universität zu Berlin, Brook-Taylor-Strasse 2, 12489 Berlin, Germany

CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR), Via Mezzocannone 16, 80134 Napoli, Italy

Scuola Normale Superiore, piazza dei Cavalieri 7, 56126 Pisa, Italy

IFN-CNR, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano, Italy

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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (79 visite)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
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* Diffusion-weighted imaging in multiple system atrophy: a comparison between clinical subtypes (146 visite)
Pellecchia MT, Barone PB, Mollica C, Salvatore E, Ianniciello M, Longo K, Varrone A, Vicidomini C, Picillo M, De Michele G, Filla A, Salvatore M, Pappata S
Mov Disord (ISSN: 1531-8257, 0885-3185), 2009 Apr 15; 24(5): 689-696.
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* Phase behavior and crystallogenesis under counter-diffusion conditions of the collagen-model peptide (Pro-Pro-Gly)10 (87 visite)
Vergara A, Castagnolo D, Carotenuto L, Vitagliano L, Berisio R, Sorrentino G, Gonzalez-ramirez L, Garcia-ruiz J, Zagari A
J Cryst Growth (ISSN: 0022-0248), 2009 Jan 1; 311(2): 304-309.
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (81 visite)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
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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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* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (108 visite)
Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (78 visite)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
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* Spinocerebellar ataxia 2: A brain diffusion weighted MRI study (65 visite)
Salvatore E, Mollica C, Ianniciello M, Varrone A, Sansone V, Salvatore M, De Michele G, Filla A, Pappata S
Neurology (ISSN: 0028-3878, 1526-632x), 2007 Mar 20; 68(12): N/D-N/D.
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (83 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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* Lysozyme mutual diffusion in solutions crowded by poly(ethylene glycol) (70 visite)
Vergara A, Capuano F, Paduano L, Sartorio R
Macromoleculesmacromolecules (ISSN: 0024-9297), 2006; 39(13): 4500-4506.
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* Longitudinal diffusion changes in cerebral hemispheres after MCA infarcts (77 visite)
Buffon F, Molko N, Hervé D, Porcher R, Denghien I, Pappata S, Le Bihan D, Bousser MG, Chabriat H
J Cereb Blood Flow Metab (ISSN: 0271-678x, 0271-678xlinking), 2005 May; 25(5): 641-650.
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* Longitudinal thalamic diffusion changes after middle cerebral artery infarcts (65 visite)
Hervé D, Molko N, Pappata S, Buffon F, LeBihan D, Bousser MG, Chabriat H
J Neurol Neurosurg Psychiatry (ISSN: 0022-3050), 2005 Feb; 76(2): 200-205.
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* Biohasicc Changes Of Diffusion In The Ipsilateral Yhalamus After Middle Cerebral Artery Infarcts (60 visite)
Herv D, Molko N, Pappata S, Buffon F, Lebihan D, Bousser, Chabriat H
Journal Of Neurology Neurosurgery And Psychiatry, 2005; 76: 200-205.
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* Distinct diffusion in macromolecule-solvent mixtures (83 visite)
Vergara A
Macromol Theory Simul (ISSN: 1022-1344), 2005; 14(1): 21-25.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (155 visite)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
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* Monitoring disease progression in CADASIL with diffusion magnetic resonance imaging: A study with whole brain histogram analysis (94 visite)
Molko N, Pappata S, Mangin JF, Poupon F, Lebihan D, Bousser MG, Chabriat H
Stroke (ISSN: 0039-2499), 2002 Dec; 33(12): 2902-2908.
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* Diffusion tensor imaging study of subcortical gray matter in CADASIL (84 visite)
Molko N, Pappata S, Mangin JF, Poupon C, Vahedi K, Jobert A, LeBihan D, Bousser MG, Chabriat H
Stroke (ISSN: 0039-2499), 2001 Sep; 32(9): 2049-2054.
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* Diffusion tensor imaging: Concepts and applications (143 visite)
Le Bihan D, Mangin JF, Poupon C, Clark CA, Pappata S, Molko N, Chabriat H
Journal Of Magnetic Resonance Imaging (ISSN: 1053-1807), 2001 Apr; 13(4): 534-546.
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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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49 Records (44 escludendo Abstract e Conferenze).
Impact factor totale: 237.892 (223.335 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 252.897 (237.144 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Pseudoisocyanin" OR [btitle] "Quinoline Derivative" OR [btitle] "Absorption" OR [btitle] "Chemistry" OR [btitle] "Diffusion") AND NOT [id] = 10624)

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Ultima modifica di Marco Comerci in data Thursday 19 March 2015, 16:43:14
83 visite. Ultima visita in data Monday 17 September 2018, 14:59:57

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