About: Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization

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About: Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization (en)
skos:prefLabel	Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization Five Stereoactive Orbitals on Silicon: Charge and Spin Localization in the n-Si4Me10-center dot Radical Anion by Trigonal Bipyramidalization (en)
skos:notation	RIV/61388963:_____/13:00394749!RIV14-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Michl, Josef
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	75253
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00394749
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic-structure; absorption-spectroscopy; polysilanes (en)
http://linked.open.../riv/klicoveSlovo	electronic-structure absorption-spectroscopy polysilanes
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4732F79C2D44]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Michl, Josef MacLeod, M. K.
http://linked.open...ain/vavai/riv/wos	000321793800012
issn	1948-7185
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jz400417k

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