The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study.
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.
Improta
Roberto
R
Dipartimento di Chimica and INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy.
Ferrante
Camilla
C
Bozio
Renato
R
Barone
Vincenzo
V
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
D011166:Porphyrins; D012997:Solvents