Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00394749" target="_blank" >RIV/61388963:_____/13:00394749 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jz400417k" target="_blank" >http://dx.doi.org/10.1021/jz400417k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jz400417k" target="_blank" >10.1021/jz400417k</a>
Alternative languages
Result language
angličtina
Original language name
Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization
Original language description
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.
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
2013
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 Letters
ISSN
1948-7185
e-ISSN
—
Volume of the periodical
4
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
1649-1653
UT code for WoS article
000321793800012
EID of the result in the Scopus database
—