Počet záznamů: 1
Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization
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SYSNO ASEP 0394749 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization Tvůrce(i) MacLeod, M. K. (US)
Michl, Josef (UOCHB-X) RID, ORCIDCelkový počet autorů 2 Zdroj.dok. Journal of Physical Chemistry Letters. - : American Chemical Society - ISSN 1948-7185
Roč. 4, č. 10 (2013), s. 1649-1653Poč.str. 5 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova electronic-structure ; absorption-spectroscopy ; polysilanes Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000321793800012 EID SCOPUS 84878094728 DOI 10.1021/jz400417k Anotace RIUMP2/def2-TZVPPD calculations show that in addition to its usual conformation with charge and spin delocalized over the Si backbone, the isolated Si4Me10-center dot radical anion also has isomeric conformations with localized charge and spin. A structure with localization on a terminal Si atom has been examined in detail. In vacuum, it is calculated to lie 11.5 kcal/mol higher in energy than the charge-and-spin delocalized conformation, and in water the difference is as little as 1.6 kcal/mol. According to natural orbital and localized orbital analyses, the charge-and-spin-carrying terminal Si atom uses five stereoactive hybrid orbitals in a trigonal bipyramidal geometry. Four are built mostly from 3s and 3p atomic orbitals (AOs) and are used to attach a Si-3(CH3)(7) and three CH3 groups, whereas the larger equatorial fifth orbital is constructed from 4s and 4p AOs and acts as a nonbonding (radical) hybrid orbital with an occupancy of about 0.65 e. 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 2014
Počet záznamů: 1