The photophysics of free-base hemiporphyrazine has been studied by theoretical computations based on time dependent density functional theory and multiconfigurational complete active space methods. The results confirm that the dual emission spectrum of hemiporphyrazine is due to the formation at the excited state of different tautomers, but the emission at longer wavelength, originally attributed to a vibronically induced radiative decay from the tautomer with both central hydrogens linked to pyridine rings, is now ascribed to a dipole allowed transition, occuring either from that tautomer or from the tautomer with the two hydrogens linked to one pyridine and one isoindole ring.

The photophysics of free-base hemiporphyrazine: a theoretical study

PERSICO, VERDIANA;CAROTENUTO, Maurizio;PELUSO, Andrea
2004

Abstract

The photophysics of free-base hemiporphyrazine has been studied by theoretical computations based on time dependent density functional theory and multiconfigurational complete active space methods. The results confirm that the dual emission spectrum of hemiporphyrazine is due to the formation at the excited state of different tautomers, but the emission at longer wavelength, originally attributed to a vibronically induced radiative decay from the tautomer with both central hydrogens linked to pyridine rings, is now ascribed to a dipole allowed transition, occuring either from that tautomer or from the tautomer with the two hydrogens linked to one pyridine and one isoindole ring.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/1060901
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 13
  • ???jsp.display-item.citation.isi??? 13
social impact