The valence electronic excited states of Fe2(CO)9 have been studied using the time-dependent density functional theory (TDDFT). Both tribridged D3h and monobridged C2V structures have been considered, and the structure of selected low-lying singlet and triplet excited states have been optimized on the basis of the TDDFT analytical gradient. Optimized excited-state geometries are used to obtain an insight into certain aspects of the Fe2- (CO)9 photochemistry. The Fe2(CO)9 (D3h) first triplet and second singlet excited states are unbound with respect to dibridged Fe2(CO)8 + CO, and the first two monobridged Fe2(CO)9 (C2V) singlet states are unbound with respect to the Fe(CO)5 + Fe(CO)4 dissociation. These results are discussed in light of the experimental data available
Bertini, L., Greco, C., De Gioia, L., & Fantucci, P. (2006). Time-Dependent Density Functional Theory Study of Fe2(CO)9 Low-Lying Electronic Excited States. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 110(47), 12900-12907 [10.1021/jp0646022].
Citazione: | Bertini, L., Greco, C., De Gioia, L., & Fantucci, P. (2006). Time-Dependent Density Functional Theory Study of Fe2(CO)9 Low-Lying Electronic Excited States. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 110(47), 12900-12907 [10.1021/jp0646022]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Titolo: | Time-Dependent Density Functional Theory Study of Fe2(CO)9 Low-Lying Electronic Excited States | |
Autori: | Bertini, L; Greco, C; De Gioia, L; Fantucci, P | |
Autori: | ||
Data di pubblicazione: | 2006 | |
Lingua: | English | |
Rivista: | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp0646022 | |
Appare nelle tipologie: | 01 - Articolo su rivista |