Why do disilanes fail to fluoresce?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00376088" target="_blank" >RIV/61388963:_____/11:00376088 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1135/cccc2011179" target="_blank" >http://dx.doi.org/10.1135/cccc2011179</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1135/cccc2011179" target="_blank" >10.1135/cccc2011179</a>
Alternative languages
Result language
angličtina
Original language name
Why do disilanes fail to fluoresce?
Original language description
In contrast to longer peralkylated oligosilanes, many of which fluoresce efficiently, disilanes and trisilanes exhibit no detectable fluorescence even at low temperatures. This is especially striking in the case of disilanes, whose S-1-S-0 transition isquite strongly allowed, and which must have very efficient electronic excited state deactivation mechanisms. To identify them, we examine the lowest excited singlet state potential energy surface S-1 of Si2Me6 with TDDFT (B3LYP/TZVP, PBE0/TZVP and BHLYP/TZVP) and ab initio (RICC2/TZVP and RIADC(2)/TZVP) methods and identify several shallow minima and nearby funnels. Relaxed excited state structures show strong valence rehybridization relative to the ground state, allowing optimal accomodation of the simultaneous presence of a negative and a positive charge in their Lewis structures. Efficient decay pathways and relations to longer oligosilanes are discussed.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Collection of Czechoslovak Chemical Communications
ISSN
0010-0765
e-ISSN
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Volume of the periodical
76
Issue of the periodical within the volume
12
Country of publishing house
CZ - CZECH REPUBLIC
Number of pages
32
Pages from-to
2085-2116
UT code for WoS article
000299816100040
EID of the result in the Scopus database
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