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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

  • Czech description

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

Result continuities

  • Project

  • 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

  • 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