The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study

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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.

Tipo di articolo: Journal Article,

Impact factor: 4.116

Impact factor a 5 anni: 3.779

Parole chiave: Porphyrin, Solvent, Article, Chemical Structure, Chemistry, Computer Simulation, Electron, Photochemistry, Quantum Theory, Hydrogen-Ion Concentration, Models, Molecular, Time Factors,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-66849142354&partnerID=40&md5=1f246865c7fc6afc61aa0ec32d454163

Time dependent density functional theory and polarizable continuum model have been used to describe tetra-phenyl-porphyrin derivatives in different solvents and at different pH values. Our results show that last generation functionals are able to describe with good accuracy the photophysics of the title compounds, including different physical-chemical properties of excited electronic states. In particular, the strong modification of polarizabilities induced in some cases by electron excitation could explain a recent hypothesis about NLO characteristics of specific porphyrin adducts. © the Owner Societies 2009.

*** IBB - CNR ***

Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Istituto Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, Napoli I-80134, Italy

Department of Chemical Sciences, University of Padua, Via Marzolo, 1, I-35131 Padova, Italy

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

Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca Del CNR, Via Moruzzi 1, Pisa I-56124, Italy

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Randazzo R, Lauceri R, Mammana A, D'Urso A, Purrello R
Chirality (ISSN: 0899-0042), 2009; 21(1): 92-96.
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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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* Kinetic investigation of porphyrin interaction with chiral templates reveals unexpected features of the induction and self-propagation mechanism of chiral memory (87 visite)
Lauceri R, Fasciglione G, D'Urso A, Marini S, Purrello R, Coletta M
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2008 Sep 13; 130(32): 10476-10477.
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* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (76 visite)
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2008 Jun 14; 128(22): 17-17.
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* Reversible "chiral memory" in ruthenium tris(phenanthroline)- anionic porphyrin complexes (86 visite)
Randazzo R, Mammana A, D'Urso A, Lauceri R, Purrello R
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2008; 47(51): 9879-9882.
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* Switching off and on the supramolecular chiral memory in porphyrin assemblies (65 visite)
Mammana A, D'Urso A, Lauceri R, Purrello R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2007 Jul 4; 129(26): 8062-8063.
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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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* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (92 visite)
Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
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* Supramolecular structure of extrinsically chiral porphyrin hetero-assemblies and achiral analogues (120 visite)
Matassa R, Carbone M, Lauceri R, Purrello R, Caminiti R
Adv Mater (ISSN: 0935-9648), 2007; 19(22): 3961-3967.
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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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* Induction and memory of chirality in porphyrin hetero-aggregates: The role of the central metal ion (102 visite)
Angela M, Massimo De N, Rosaria L, Roberto P
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 1464-3391electronic), 2005 Sep 1; 13(17): 5159-5163.
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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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* Transfer, memory and amplification of chirality in porphyrin aggregates (67 visite)
Lauceria R, Purrellob R
Supramol Chem Supramolecular Chemistry (ISSN: 1061-0278), 2005; 17(1-2): 61-66.
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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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* Non-covalent synthesis in aqueous solution of discrete multi-porphyrin aggregates with programmable stoichiometry and sequence (83 visite)
Moschetto A, Lauceri R, Gulino FG, Sciotto D, Purrello R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Dec 11; 124(49): 14536-14537.
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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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* From achiral porphyrins to template-imprinted chiral aggregates and further. Self-replication of chiral memory from scratch (85 visite)
Lauceri R, Raudino A, Scolaro LM, Micali N, Purrello R
J Am Chem Soc (ISSN: 0002-7863print, 0002-7863linking), 2002 Feb 13; 120(47): 894-895.
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* Synthesis and solution characterization of a porphyrin-CCK8 conjugate (91 visite)
De Luca S, Tesauro D, Di Lello P, Fattorusso R, Saviano M, Pedone C, Morelli G
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001 Jul; 7(7): 386-394.
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* Interactions of anionic carboranylated porphyrins with DNA [3] (81 visite)
Lauceri R, Purrello R, Shetty SJ, Vicente MGH
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2001 Jun 20; 123(24): 5835-5836.
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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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A facile solid-phase strategy for the synthesis of oligonucleotide- tetraphenylporphyrin conjugates (71 visite)
De Napoli L, De Luca S, Di Fabio G, Messere A, Montesarchio D, Morelli G, Piccialli G, Tesauro D
European Journal Of Organic Chemistry (ISSN: 1434-193x), 2000; (6): 1013-1018.
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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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Miniaturized Hemoproteins: A Covalent asymmetric Peptide-Porphyrin System (66 visite)
D’Andrea LD, Nastri F, Lombardi A, Maglio O, Pavone V
Peptides ’98, 1999; ConferenceBook: 304-305.
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New synthetic tools for peptide-tetraphenylporphyrin derivatives (73 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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Ph Modulation Of Porphyrins Self-Assembly Onto Polylisine (66 visite)
Purrello R, Bellacchio E, Gurrieri S, Lauceri R, Raudino A, Monsù Scolaro L, Santoro AM
Journal Of Physical Chemistry B, 1998; N/D: 8852-8857.
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TARGETED PHOTOCHEMICAL MODIFICATION OF HIV-DERIVED OLIGORIBONUCLEOTIDES BY ANTISENSE OLIGODEOXYNUCLEOTIDES LINKED TO PORPHYRINS (69 visite)
Mastruzzo L, Woisard A, Ma DD, Rizzarelli E, Favre A, Le Doan T
Photochem Photobiol (ISSN: 0031-8655), 1994 Oct; 60(4): 316-322.
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Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (76 visite)
Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
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63 Records (57 escludendo Abstract e Conferenze).
Impact factor totale: 304.282 (292.731 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 351.946 (339.81 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Porphyrin" OR [btitle] "Chemical Structure" OR [btitle] "Chemistry" OR [btitle] "Computer Simulation" OR [btitle] "Electron") AND NOT [id] = 9109)

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Ultima modifica di Marco Comerci in data Thursday 19 March 2015, 16:43:14
71 visite. Ultima visita in data Sunday 16 September 2018, 0:55:32

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