Distinct Photophysics of the Isomers of B18H22 Explained

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F12%3A43884437" target="_blank" >RIV/60076658:12310/12:43884437 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/12:00377475 RIV/61388955:_____/12:00377475

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ic201726k" target="_blank" >http://dx.doi.org/10.1021/ic201726k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ic201726k" target="_blank" >10.1021/ic201726k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Distinct Photophysics of the Isomers of B18H22 Explained

Popis výsledku v původním jazyce

The photophysics of the two isomers of octadecaborane(22), anti- and syn-B18H22, have been studied by UV-vis spectroscopic techniques and theoretical computational methods. In air-saturated hexane, anti-B18H22 shows fluorescence with a high quantum yield, Phi(F) = 0.97, and singlet oxygen O-2((1)Delta(g)) production (Phi(Delta) similar to 0.008). Conversely, isomer syn-B18H22 shows no measurable fluorescence, instead displaying much faster, picosecond non-adiative decay of excited singlet states. Computed potential energy hypersurfaces (PEHs) for both isomers rationalize these data, pointing to a deep S-1 minimum for anti-B18H22 and a conical intersection (CI) between its S-0 and S-1 states that lies 0.51 eV higher in energy. Such an energy barrier tononradiative relaxation is not present in the PEH of syn-B18H22, and the system therefore has sufficient initial energy on excitation to reach the (S-0/S-1) CI and to then decay to the ground state without fluorescence. The computational

Název v anglickém jazyce

Distinct Photophysics of the Isomers of B18H22 Explained

Popis výsledku anglicky

The photophysics of the two isomers of octadecaborane(22), anti- and syn-B18H22, have been studied by UV-vis spectroscopic techniques and theoretical computational methods. In air-saturated hexane, anti-B18H22 shows fluorescence with a high quantum yield, Phi(F) = 0.97, and singlet oxygen O-2((1)Delta(g)) production (Phi(Delta) similar to 0.008). Conversely, isomer syn-B18H22 shows no measurable fluorescence, instead displaying much faster, picosecond non-adiative decay of excited singlet states. Computed potential energy hypersurfaces (PEHs) for both isomers rationalize these data, pointing to a deep S-1 minimum for anti-B18H22 and a conical intersection (CI) between its S-0 and S-1 states that lies 0.51 eV higher in energy. Such an energy barrier tononradiative relaxation is not present in the PEH of syn-B18H22, and the system therefore has sufficient initial energy on excitation to reach the (S-0/S-1) CI and to then decay to the ground state without fluorescence. The computational

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

51

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

1471-1479

Kód UT WoS článku

000300474700038

EID výsledku v databázi Scopus

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