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Issue 22, 2009
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The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study

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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.

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

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Publication details

The article was received on 06 Feb 2009, accepted on 17 Apr 2009 and first published on 30 Apr 2009


Article type: Paper
DOI: 10.1039/B902521A
Citation: Phys. Chem. Chem. Phys., 2009,11, 4664-4673
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    The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study

    R. Improta, C. Ferrante, R. Bozio and V. Barone, Phys. Chem. Chem. Phys., 2009, 11, 4664
    DOI: 10.1039/B902521A

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