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Why do disilanes fail to fluoresce?

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    SYSNO ASEP0376088
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleWhy do disilanes fail to fluoresce?
    Author(s) MacLeod, M. K. (US)
    Michl, Josef (UOCHB-X) RID, ORCID
    Number of authors2
    Source TitleCollection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
    Roč. 76, č. 12 (2011), s. 2085-2116
    Number of pages32 s.
    Languageeng - English
    CountryCZ - Czech Republic
    Keywordsexcited states ; relaxed excited state ; excited state potential energy minima ; molecular orbitals
    Subject RIVCF - Physical ; Theoretical Chemistry
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UT WOS000299816100040
    DOI10.1135/cccc2011179
    AnnotationIn 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 is quite 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.
    WorkplaceInstitute of Organic Chemistry and Biochemistry
    Contactasep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
    Year of Publishing2012
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