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Phys Chem Chem Phys. 2009 Jun 14;11(22):4664-73. doi: 10.1039/b902521a. Epub 2009 Apr 30.

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

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  • 1Dipartimento di Chimica and INSTM-Village, Universit√† Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.

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.

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