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EnglishThe relative stability oftrans-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2(trans-I) andcis-Itautomers in a vacuum and in solvents with different dielectric constants (ε) has been investigated by exploiting density functional theory (DFT). Theoretical results indicate that, in agreement with experimental evidence,trans-Iis more stable thancis-Iin a vacuum (∼1.5 kcal mol−1;ε= 1), while the opposite is true in media withε> 7. Differently from solution, DFT outcomes pertaining to the vapor-phasecis-I⇆trans-Iequilibrium at T = 368 K, the temperature at which the Fe L2,3-edges and the C and O K-edge X-ray absorption spectroscopy (XAS) data ofIhave been recorded, ultimately indicate thetrans-Ipredominance (∼93%). Compositions, oscillator strengths (f) and excitation energy (EE) values ofcis-Itransitions substantially mirror those oftrans-I; nevertheless, the weightedcis-If(EE) distributions negligibly contribute to the diverse simulated XA spectra ofI.
Carlotto Silvia, Casella Girolamo, Sambi Mauro, & Casarin Maurizio (2021). cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative betweencisandtranstautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS oftrans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(43), 24661-24668 [10.1039/d1cp04105c].
| Data di pubblicazione: | 2021-10-08 | |
| Titolo: | cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative betweencisandtranstautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS oftrans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2 | |
| Autori: | CASELLA, Girolamo (Secondo) | |
| Citazione: | Carlotto Silvia, Casella Girolamo, Sambi Mauro, & Casarin Maurizio (2021). cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative betweencisandtranstautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS oftrans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 23(43), 24661-24668 [10.1039/d1cp04105c]. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1039/d1cp04105c | |
| Abstract: | The relative stability oftrans-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2(trans-I) andcis-Itautomers in a vacuum and in solvents with different dielectric constants (ε) has been investigated by exploiting density functional theory (DFT). Theoretical results indicate that, in agreement with experimental evidence,trans-Iis more stable thancis-Iin a vacuum (∼1.5 kcal mol−1;ε= 1), while the opposite is true in media withε> 7. Differently from solution, DFT outcomes pertaining to the vapor-phasecis-I⇆trans-Iequilibrium at T = 368 K, the temperature at which the Fe L2,3-edges and the C and O K-edge X-ray absorption spectroscopy (XAS) data ofIhave been recorded, ultimately indicate thetrans-Ipredominance (∼93%). Compositions, oscillator strengths (f) and excitation energy (EE) values ofcis-Itransitions substantially mirror those oftrans-I; nevertheless, the weightedcis-If(EE) distributions negligibly contribute to the diverse simulated XA spectra ofI. | |
| Settore Scientifico Disciplinare: | Settore CHIM/03 - Chimica Generale E Inorganica | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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| PCCP_2021_23.pdf | versione del lavoro pubblicata. | Versione Editoriale | Administrator Richiedi una copia | |
| PCCP_2021_23_SI.pdf | Supplementary material | Versione Editoriale | Administrator Richiedi una copia |
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