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The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (34 views)

Improta R, Ferrante C, Bozio R, Barone V

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.

Abstract
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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 4.198, 5-year impact factor: 4.023

Paper type: Journal Article,

Keywords: 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

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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 3.377 (3.377 excluding Abstracts and Conferences).
Total 5-year impact factor: 3.527 (3.527 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] PORPHYRIN AND [btitle, keywords, abstract] SOLVENT)) AND NOT [id] = 9109



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