We report the time-dependent density functional theory study of the absorption spectrum of an iron complex exhibiting photoisomerization properties. The role of the exchange-correlation functionals and, in particular, the effects of the inclusion of long-range corrections have been considered. The vertical transitions have been analyzed in terms of natural transition orbitals and have shown that the spectrum is dominated by ligand-to-metal charge-transfer transitions, an occurrence that could be promising for future applications of these complexes.
Theoretical study of the absorption spectrum of a photoisomerizable iron complex / Zanna, Nicola; Monari, Antonio; Assfeld, Xavier. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - ELETTRONICO. - 116:48(2012), pp. 11905-11912. [10.1021/jp310171r]
Theoretical study of the absorption spectrum of a photoisomerizable iron complex
ZANNA, NICOLA;MONARI, ANTONIO;
2012
Abstract
We report the time-dependent density functional theory study of the absorption spectrum of an iron complex exhibiting photoisomerization properties. The role of the exchange-correlation functionals and, in particular, the effects of the inclusion of long-range corrections have been considered. The vertical transitions have been analyzed in terms of natural transition orbitals and have shown that the spectrum is dominated by ligand-to-metal charge-transfer transitions, an occurrence that could be promising for future applications of these complexes.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.