Počet záznamů: 1
Excited State Characters and Dynamics of [W(CO)5(4-cyanopyridine)] and [W(CO)5(piperidine)] Studied by Picosecond Time-Resolved IR and Resonance Raman Spectroscopy and DFT Calculations. Roles of W -> L, and W -> CO MLCT and LF Excited States Revised
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SYSNO ASEP 0101038 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Ostatní články Název Excited State Characters and Dynamics of [W(CO)5(4-cyanopyridine)] and [W(CO)5(piperidine)] Studied by Picosecond Time-Resolved IR and Resonance Raman Spectroscopy and DFT Calculations. Roles of W -> L, and W -> CO MLCT and LF Excited States Revised Překlad názvu Charakterizace a dynamika excitovaných stavů [W(CO)5(4-kyanopyridin)] a [W(CO)5(piperidin)] studovaná pikosekundovou časově rozlišenou IR a resonanční Ramanovou spektroskopií a DFT výpočty Tvůrce(i) Záliš, Stanislav (UFCH-W) RID, ORCID
Busby, M. (GB)
Kotrba, Tomáš (UFCH-W)
Matousek, P. (GB)
Towrie, M. (GB)
Vlček, Antonín (UFCH-W) RID, ORCIDZdroj.dok. Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 43, č. 5 (2004), s. 1723-1734Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova pyridine ; vibrational spectra ; W(CO)5L complexes Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP OC D14.20 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z4040901 - UFCH-W Anotace The character, dynamics and relaxation pathways of low-lying excited states of the complexes [W(CO)5L]; L = 4-CN-pyridine (pyCN) and piperidine (pip) were investigated by a combined theoretical and spectroscopic study. DFT and TD-DFT calculations revealed the delocalized character of chemically and spectroscopicaly relevant molecular orbitals and the presence of a manifold of low-lying CO .sigma.* - based unoccupied molecular orbitals. Traditional ligand-field arguments are not applicable. The lowest excited states of [W(CO)5(pyCN)] are W-pyCN MLCT in character, denoted MLCT(pyCN). They are closely followed in energy by W-CO MLCT states, MLCT(CO). Calculated changes of electron density distribution upon MLCT(pyCN) excitation show that the electron density is transferred from the whole W(CO)5 fragment to the pyCN ligand and highlight the electron-accepting role of the CN group. Optical excitation at 400 or 500 nm leads to population of a 3MLCT(pyCN). Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2005
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