Fifth Stereoactive Orbital on Silicon: Relaxation of the Lowest Singlet Excited State of Octamethyltrisilane
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00385751" target="_blank" >RIV/61388963:_____/12:00385751 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp3068393" target="_blank" >http://dx.doi.org/10.1021/jp3068393</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp3068393" target="_blank" >10.1021/jp3068393</a>
Alternative languages
Result language
angličtina
Original language name
Fifth Stereoactive Orbital on Silicon: Relaxation of the Lowest Singlet Excited State of Octamethyltrisilane
Original language description
We address relaxation pathways in the excited singlet states 5, of saturated molecules, specifically alkylated oligosilanes. Unlike their longer peralkylated homologues, disilanes and trisilanes do not fluoresce even at low temperatures. An examination of the S-1 potential energy surface of Si3Me8 with density functional (TDDFT, LC-TDDFT), and ab initio (RICC2, RIADC(2)) methods with TZVP basis sets revealed only extremely shallow minima in the vicinity of funnels, accounting for the absence of fluorescence, rapid internal conversion, and photoproducts. Relaxed singlet excited state structures either contain one approximately trigonal bipyramidal Si atom or two that are halfway between tetrahedral and trigonal bipyramidal. Four of the ligands are thosethat the Si atom had in the ground state. Natural bond orbital analysis suggests that the fifth one is a nonbonding hybrid orbital of the lone-pair type and size intermediate between valence and Rydberg, with an only very small occupancy
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
43
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
10507-10517
UT code for WoS article
000310482500005
EID of the result in the Scopus database
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