Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00467211" target="_blank" >RIV/61388963:_____/16:00467211 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201600633" target="_blank" >http://dx.doi.org/10.1002/cphc.201600633</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201600633" target="_blank" >10.1002/cphc.201600633</a>
Alternative languages
Result language
angličtina
Original language name
Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes
Original language description
The photophysical properties of oligosilanes show unique conformational dependence due to sigma-electron delocalization. The excited states of the SAS, AAS, and AEA conformations of peralkylated n-hexasilanes, in which the SiSiSiSi dihedral angles are controlled into a syn (S), anti (A), or eclipsed (E) conformation, were investigated by using UV absorption, magnetic circular dichroism (MCD), and linear dichroism spectroscopy. Simultaneous Gaussian fitting of all three spectra identified a minimal set of transitions and the wavenumbers, oscillator strengths, and MCD B terms in all three compounds. The results compare well with those obtained by using the symmetry- adapted-cluster configuration interaction method and almost as well with those obtained by time-dependent density functional theory with the PBE0 functional. The conformational dependence of the transition energies and other properties of free-chain permethylated n-hexasilane, n-Si6Me14, was also examined as a function of dihedral angles, and the striking effects found were attributed to avoided crossings between configurations of sigma sigma* and sigma pi* character.
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
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
17
Issue of the periodical within the volume
19
Country of publishing house
DE - GERMANY
Number of pages
13
Pages from-to
3010-3022
UT code for WoS article
000386790100011
EID of the result in the Scopus database
2-s2.0-84989950801