Počet záznamů: 1
From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons
- 1.
SYSNO ASEP 0438225 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons Tvůrce(i) MacLeod, M. K. (US)
Michl, Josef (UOCHB-X) RID, ORCIDCelkový počet autorů 2 Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 118, č. 45 (2014), s. 10538-10553Poč.str. 16 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova polysilane high polymers ; density functional methods ; molecular orbital methods Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000344976900028 DOI 10.1021/jp504805y Anotace Excited singlet state structures believed to be responsible for the Franck-Condon-allowed and the strongly Stokes-shifted (blue) emissions in linear permethylated oligosilanes (SinMe(2n+2)) have been found and characterized with time-dependent density functional (TD-DFT) methods for chain lengths 4 <= n <= 16. For chain lengths with n > 7, the S1 relaxed structures closely resemble the S0 equilibrium structures where all valence angles are tetrahedral and all backbone dihedral angles are transoid. At chain lengths with n < 8 more strongly distorted structures with one long Si-Si bond built from silicon 3p orbitals are encountered. The large Stokes shift is due more to a large destabilization of the ground state than the relaxation in the S1 excited state. For n > 7, both types of minima were located, exactly reproducing the borderline between the large-radius and the small-radius self-trapped excitons known from experiments. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2015
Počet záznamů: 1