| Attributes | Values |
|---|
| rdf:type
| |
| Description
| - Charakterizace, dynamika a relaxační cesta excitovaných stavů komplexů [W(CO)5L] (L= 4-kyanopyridin (pyCN) a piperidine (pip)] byla zkoumána pomocí teoretických a spektroskopických metod. DFT výpočty potvrdily delokalizovaný charakter chemicky a spektroskopicky relevantních molekulárních orbitalů a přítomnost nízko ležících CO .sigma.* neobsazených molekulárních orbitalů. Tradiční přístup ligandového pole zde není aplikovatelný. Nejnižší excitované stavy [W(CO)5(pyCN)] mají W - pyCN MLCT charakter a jsou následovány W - CO MLCT excitovanými stavy. Excitace při 400 or 500 nm populuje 3MLCT(pyCN) excitovaný stav, který byl charakterizován pikosekundovou časově rozlišenou IR a resonanční Ramanovou spektroskopií. Vibrace v excitovaných stavech byly přiřazeny DFT výpočty. (cs)
- 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).
- 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). (en)
|
| Title
| - 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
- 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 (en)
- 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 (cs)
|
| skos:prefLabel
| - 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
- 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 (en)
- 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 (cs)
|
| skos:notation
| - RIV/61388955:_____/04:00101038!RIV/2005/AV0/A54005/N
|
| http://linked.open.../vavai/riv/strany
| |
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(OC D14.20), Z(AV0Z4040901)
|
| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/04:00101038
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - pyridine; vibrational spectra; W(CO)5L complexes (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| |
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Kotrba, Tomáš
- Záliš, Stanislav
- Vlček jr., Antonín
- Towrie, M.
- Busby, M.
- Matousek, P.
|
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
| |
![[RDF Data]](/fct/images/sw-rdf-blue.png)
![[cxml]](/fct/images/cxml_doc.png)
![[csv]](/fct/images/csv_doc.png)
![[text]](/fct/images/ntriples_doc.png)
![[turtle]](/fct/images/n3turtle_doc.png)
![[ld+json]](/fct/images/jsonld_doc.png)
![[rdf+json]](/fct/images/json_doc.png)
![[rdf+xml]](/fct/images/xml_doc.png)
![[atom+xml]](/fct/images/atom_doc.png)
![[html]](/fct/images/html_doc.png)