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| rdf:type
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| Description
| - Elektronická spektra uvedených systémů byla počítána pomocí časově závislé metody hustoty funkcionálu (TD DFT) a pro skupinu vybraných molekul též pomocí symetricky adaptované klastrové metody konfigurační interakce (SAC-CI). Byla srovnána vypočítaná a pokusná spektrální data. Ukázalo se, že TD DFT (s B3LYP) je spolehlivou metodou pro výpočet polohy absorpčních pásů v dlouhovlnné oblasti. Charakteristiky kumulenů se štěpí na dvě výrazně oddělené třídy: systémy se sudým (D2h) a lichým (D2d) počtem uhlíků. Pozornost byla věnována vlivu substituentů různého typu na polohu prvého intenzivního pásu polyynů a polyenů. Byly zkoumány (téměř lineární) závislosti vlnočtů prvých pásů na reciproké hodnotě počtu trojných či dvojných vazeb. (cs)
- Electronic spectra of conjugated polyynes [H(C equivalent to C)(nT)H, nT=1 to 7] and cumulenes [H-2(C)(nC)H-2, nC=1 to 9] were calculated by means of the time-dependent density functional theory (TD DFT) and, for a group of selected molecules, also by the symmetry-adapted cluster configuration interaction method (SAC-CI). A comparison was made between calculated and published experimental spectral data. It turned out that the TD DFT (with B3LYP) was a reliable tool for calculation of band positions in the longest-wavelength region. In the case of cumulenes, except allene, only data for alkyl and phenyl derivatives are available. The characteristics of cumulenes split into two distinctly separate classes, planar (with an even number of carbon atoms, D-2h) and non-planar (with an odd number of carbon atoms, D-2d). Special attention was paid to the influence of substituents of various types on the position of the first intensive bands of polyynes and polyenes.
- Electronic spectra of conjugated polyynes [H(C equivalent to C)(nT)H, nT=1 to 7] and cumulenes [H-2(C)(nC)H-2, nC=1 to 9] were calculated by means of the time-dependent density functional theory (TD DFT) and, for a group of selected molecules, also by the symmetry-adapted cluster configuration interaction method (SAC-CI). A comparison was made between calculated and published experimental spectral data. It turned out that the TD DFT (with B3LYP) was a reliable tool for calculation of band positions in the longest-wavelength region. In the case of cumulenes, except allene, only data for alkyl and phenyl derivatives are available. The characteristics of cumulenes split into two distinctly separate classes, planar (with an even number of carbon atoms, D-2h) and non-planar (with an odd number of carbon atoms, D-2d). Special attention was paid to the influence of substituents of various types on the position of the first intensive bands of polyynes and polyenes. (en)
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| Title
| - Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study
- Elektronická spektra konjugovaných polyynů, kumulenů a příbuzných systémů: teoretická studie (cs)
- Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study (en)
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| skos:prefLabel
| - Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study
- Elektronická spektra konjugovaných polyynů, kumulenů a příbuzných systémů: teoretická studie (cs)
- Electronic spectra of conjugated polyynes, cumulenes and related systems: A theoretical study (en)
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| skos:notation
| - RIV/61388955:_____/05:00021976!RIV06-AV0-61388955
|
| http://linked.open.../vavai/riv/strany
| |
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(LC512), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| 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:_____/05:00021976
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - quantum chemical calculations; ab initio calculations; DFT; SAC-CI (en)
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| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| |
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
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| 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
| - Havlas, Zdeněk
- Srnec, Martin
- Zahradník, Rudolf
|
| http://linked.open...n/vavai/riv/zamer
| |
| issn
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| number of pages
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| is http://linked.open...avai/riv/vysledek
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