title: The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study.
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.
authors.affiliation: Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Improta
authors.forename: Camilla
authors.initials: C
authors.lastname: Ferrante
authors.forename: Renato
authors.initials: R
authors.lastname: Bozio
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D010777:Photochemistry; D011166:Porphyrins / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013997:Time Factors
chemical_list: D011166:Porphyrins; D012997:Solvents