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Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (101 visite)

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R

J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.

Tipo di articolo: Journal Article,

Impact factor: 7.696

Impact factor a 5 anni: 11.015


Parole chiave: Computer Simulation, Correlation Methods, Derivatives, Fluorescence, Ground State, Optimization, Probability Density Function, Solutions, Spectroscopic Analysis, 5-Fluorouracil, Polarizable Continuum Model (pcm), Pyramidalization, Organic Compounds, 1 Methylthymine, 1 Methyluracil, 3 Dimethyluracil, 3 Methyluracil, 5 Chlorouracil Derivative, 5 Fluoro 1, 5 Trifluoromethyluracil, 6 Methyluracil, Unclassified Drug, Aqueous Solution, Article, Density Functional Theory, Energy, Geometry, Molecular Model, Spectrometry, Thermodynamics, Water,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-31544440193&partnerID=40&md5=a7fc0d993c67a2c34e0c0339bbc44818

The excited-state properties of uracil, thymine, and nine other derivatives of uracil have been studied by steady-state and time-resolved spectroscopy. The excited-state lifetimes were measured using femtosecond fluorescence upconversion in the UV. The absorption and emission spectra of five representative compounds have been computed at the TD-DFT level, using the PBEO exchange-correlation functional for ground- and excited-state geometry optimization and the Polarizable Continuum Model (PCM) to simulate the aqueous solution. The calculated spectra are in good agreement with the experimental ones. Experiments show that the excited-state lifetimes of all the compounds examined are dominated by an ultrafast (<100 fs) component. Only 5-substituted compounds show more complex behavior than uracil, exhibiting longer excited-state lifetimes and biexponential fluorescence decays. The S 0/S 1 conical intersection, located at CASSCF (8/8) level, is indeed characterized by pyramidalization and out of plane motion of the substituents on the C5 atom. A thorough analysis of the excited-state Potential Energy Surfaces, performed at the PCM/TD-DFT(PBE0) level in aqueous solution, shows that the energy barrier separating the local S 1 minimum from the conical intersection increases going from uracil through thymine to 5-fluorouracil, in agreement with the ordering of the experimental excited-state lifetime. © 2006 American Chemical Society.
*** IBB - CNR ***

Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM - CNRS URA 2453, CEA Saclay, F-91191 Gif-sur-Yvette, France

Gaussian, Inc., Bldg. 40, 340 Quinnipiac St., Wallingford, CT 06492, United States

Dipartimento di Chimica, Universita Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto Biostrutture e Bioimmagini/CNR, V. Mezzocannone 6, 80134 Napoli, Italy

Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, Budapest H 1525, Hungary
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* Carnosine derivatives: new multifunctional drug-like molecules (103 visite)
Bellia F, Vecchio G, Rizzarelli E
Amino Acids (ISSN: 1438-2199, 0939-4451, 1438-2199electronic), 2012 Jul; 43(1): 153-163.
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* Interactions of two O-phosphorylresveratrol derivatives with model membranes (44 visite)
Sciacca MF, Chillemi R, Sciuto S, Pappalardo M, La Rosa C, Grasso D, Milardi D
Arch Biochem Biophys (ISSN: 1096-0384, 0003-3986), 2012 May; 521(1-2): 111-116.
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* Noncovalent interaction-driven stereoselectivity of copper(II) complexes with cyclodextrin derivatives of L- and D-carnosine (73 visite)
Grasso GI, Bellia F, Arena G, Vecchio G, Rizzarelli E
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2011 Jun 6; 50(11): 4917-4924.
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* New glycoside derivatives of carnosine and analogs resistant to carnosinase hydrolysis: synthesis and characterization of their copper(II) complexes (78 visite)
Lanza V, Bellia F, D'Agata R, Grasso G, Rizzarelli E, Vecchio G
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2011 Feb; 105(2): 181-188.
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* Femtosecond fluorescence studies of DNA/RNA constituents (43 visite)
Gustavsson T, Banyasz A, Improta R, Markovitsi D
J Phys Conf Ser (ISSN: 1742-6588), 2011; 261(1): 13-13.
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* Solid-phase synthesis of new Trp(Nps)-containing dipeptide derivatives as TRPV1 channel blockers (42 visite)
Pérez de Vega MJ, García-López MT, Zaccaro L, Royo M, Albericio F, Fernández-Carvajal A, Ferrer-Montiel A, González-Muñiz R
Molecules (ISSN: 1420-3049), 2010 Jul 15; 15(7): 4924-4933.
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (49 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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* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (56 visite)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (50 visite)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
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* Synthesis, structure and reactivity of amino-benzodifurane derivatives (54 visite)
Caruso U, Panunzi B, Roviello GN, Roviello GN, Tingoli M, Tuzi A
Comptes Rendus Chimie (ISSN: 1631-0748), 2009 May; 12(5): 622-634.
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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (43 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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* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (46 visite)
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
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* Carcinine-beta-cyclodextrin derivatives as scavenger entities of (OH) radicals and SOD-like properties of their copper(II) complexes (69 visite)
Bonomo RP, D'Alessandro F, Grasso G, Impellizzeri G, Pappalardo G, Rizzarelli E, Tabbì G
Inorg Chim Acta (ISSN: 0020-1693), 2008 May 5; 361(6): 1705-1714.
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* Preparation and use of cyclic and branched peptides and their labelled derivatives as therapeutic agents, cholecystokinin agonists or antagonists, and diagnostic agents to identify and locate tumours (57 visite)
Saviano M, De Luca S, Morelli G, Tesauro D, Pedone C
Patents Official Gazette Of The United States Patent And Trademark Office (ISSN: 0098-1133), 2008 Feb 12; N/D: N/D-N/D.
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* New glycosidic derivatives of histidine-containing dipeptides with antioxidant properties and resistant to carnosinase activity (54 visite)
Bellia F, Amorini AM, La Mendola D, Vecchio G, Tavazzi B, Giardina B, Di Pietro V, Lazzarino G, Rizzarelli E
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2008 Feb; 43(2): 373-380.
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* Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein (57 visite)
Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (47 visite)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Sep 21; 127(7): N/D-N/D.
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* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (56 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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* Abeta(25-35) And Its C- And/Or N-Blocked Derivatives: Copper Driven Structural Features And Neurotoxicity (92 visite)
Giuffrida ML, Grasso G, Ruvo M, Pedone C, Saporito A, Marasco D, Pignataro B, Cascio C, Copani A, Rizzarelli E
Journal Of Neuroscience Research (ISSN: 0360-4012), 2007 Feb 15; 85(3): 623-633.
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* Environmental factors differently affect human and rat IAPP: Conformational preferences and membrane interactions of IAPP17-29 peptide derivatives (97 visite)
Pappalardo G, Milardi D, Magrì A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2007; 13(36): 10204-10215.
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* High selectivity in new chiral separations of dansyl amino acids by cyclodextrin derivatives in electrokinetic chromatography (81 visite)
Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Messina M, Vecchio G
J Chromatogr A (ISSN: 0021-9673), 2007; 1155(2): 172-179.
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* Modelling IAPP's membrane interaction: Conformational preferences and membrane activity of IAPP17-29 peptide derivatives (60 visite)
Pappalardo G, Milardi D, Magna A, Attanasio F, Impellizzeri G, La Rosa C, Grasso D, Rizzarelli E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2007; 88(4): N/D-N/D.
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* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (45 visite)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Chemical Physics Letters (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
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* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (50 visite)
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
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* Spectroscopic characterization of PEG-amylin derivatives (55 visite)
Impellizzeri G, La Mendola D, Magrì A, Maccarrone G, Pappalardo G, Rizzarelli E
Understanding Biology Using Peptides, 2006; N/D: N/D-N/D.
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* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (62 visite)
De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
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* Spectroscopic characterization of PEG amylin derivatives (59 visite)
La Mendola D, Magrì A, Pappalardo G, Impellizzeri G, Maccarrone G, Rizzarelli E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(4): N/D-N/D.
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* Synthesis And Structural Characterisation Of Two Novel Diastereoisomeric Naproxen-Appended Beta-Cyclodextrin Derivatives (63 visite)
Impellizzeri G, D'Alessandro F, Pappalardo G, Tringali C
J Incl Phenom (ISSN: 0923-0750), 2005; 51(3-4): 173-180.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (126 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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* In vitro and in vivo characterization of Indium-111 and Technetium-99m labeled CCK-8 derivatives for CCK-B receptor imaging (67 visite)
Aloj L, Panico M, Caraco C, Del Vecchio S, Arra C, Affuso A, Accardo A, Mansi R, Tesauro D, De Luca S, Pedone C, Visentin R, Mazzi U, Morelli G, Salvatore M
Cancer Biotherapy And Radiopharmaceuticals (ISSN: 1084-9785, 1084-4978), 2004 Feb; 19(1): 93-98.
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* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (59 visite)
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
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* The role of segment 32-47 of cholecystokinin receptor type A in CCK8 binding: Synthesis, nuclear magnetic resonance, circular dichroism and fluorescence studies (55 visite)
De Luca S, Ragone R, Bracco C, Digilio G, Tesauro D, Saviano M, Pedone C, Morelli G
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2003 Mar; 9(3): 156-169.
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* Ligand exchange chiral separations by cyclodextrin derivatives in capillary electrophoresis (72 visite)
Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Vecchio G
Analyst (ISSN: 0003-2654), 2003; 128(2): 134-136.
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* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (77 visite)
Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
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* Synthesis Of New Carnosine Derivatives Of R-Cyclodextrin And Their Hydroxyl Radical Scavanger Ability (47 visite)
La Mendola D, Sortino S, Rizzarelli E, Vecchiog
Helvetica Chimica Acta, 2002; 85: 1633-1643.
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Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (79 visite)
Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
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MS-2 fibrosarcoma characterization by laser induced autofluorescence (49 visite)
Colasanti A, Kisslinger A, Fabbrocini G, Liuzzi R, Quarto M, Riccio P, Roberti G, Villani F
Lasers Surg Med (ISSN: 0196-8092print, 0196-8092linking), 2000; 26(5): 441-448.
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New synthetic tools for peptide-tetraphenylporphyrin derivatives (45 visite)
De Luca S, Bruno G, Fattorusso R, Isernia C, Pedone C, Morelli G
International Journal Of Peptide Research And Therapeutics (ISSN: 0929-5666, 1573-3149), 1998 Jul; 5(4): 269-276.
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L- and D-cysteine derivatives of β-cyclodextrin: Different molecular recognition properties of their copper(II) complexes for amino acids (77 visite)
Campagna T, Grasso G, Rizzarelli E, Vecchio G
Inorg Chim Acta (ISSN: 0020-1693), 1998; 275-276: 395-400.
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In vitro photo-activation of newly synthesized chlorin derivatives with red-light-emitting diodes (47 visite)
Colasanti A, Kisslinger A, Kusch D, Liuzzi R, Mastrocinque M, Montforts FP, Quarto M, Riccio P, Roberti G, Villani F
J Photochem Photobiol B (ISSN: 1011-1344print, 1011-1344linking), 1997 Mar; 38(1): 54-60.
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Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (65 visite)
Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
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New platinum(II) complexes of β-cyclodextrin diamine derivatives and their antitumor activity (57 visite)
Cucinotta V, Mangano A, Nobile G, Santoro AM, Vecchio G
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1993 Nov 15; 52(3): 183-190.
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Imaging of kinked configurations of DNA molecules undergoing orthogonal field alternating gel electrophoresis by fluorescence microscopy (38 visite)
Gurrieri S, Rizzarelli E, Beach D, Bustamante C
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 1990 Apr 3; 29(13): 3396-3401.
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61 Records (56 escludendo Abstract e Conferenze).
Impact factor totale: 177.907 (166.42 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 185.104 (172.967 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Computer Simulation" OR [btitle] "Correlation Methods" OR [btitle] "Derivatives" OR [btitle] "Fluorescence" OR [btitle] "Ground State") AND NOT [id] = 48609)







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