About: Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1007/s00214-011-1051-4
Description	The paper reports computations for a newly observed class of the mixed, sulfur-containing X(2)S@C(82) metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C (s) and C(3v) C(82) isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that Sc(2)S@C(82) should be produced in considerably larger amounts than Y(2)S@C(82) which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y. The paper reports computations for a newly observed class of the mixed, sulfur-containing X(2)S@C(82) metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C (s) and C(3v) C(82) isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that Sc(2)S@C(82) should be produced in considerably larger amounts than Y(2)S@C(82) which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y. (en)
Title	Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) (en)
skos:prefLabel	Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) (en)
skos:notation	RIV/00216208:11310/11:10105634!RIV12-GA0-11310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0179), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	2-3
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Uhlík, Filip
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	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	189007
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/11:10105634
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Carbon nanostructures; Optimized syntheses; Computed cluster stabilities; Quantum-chemical Gibbs energy evaluations; Hetero-metallofullerenes (en)
http://linked.open.../riv/klicoveSlovo	Carbon nanostructures Computed cluster stabilities Hetero-metallofullerenes Optimized syntheses Quantum-chemical Gibbs energy evaluations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[21F960569CCB]
http://linked.open...i/riv/nazevZdroje	Theoretical Chemistry Accounts
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Computational studies of nanomaterials based on fullerenes
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	130
http://linked.open...iv/tvurceVysledku	Akasaka, Takeshi Adamowicz, Ludwik Lee, Shyi-Long Mizorogi, Naomi Slanina, Zdeněk Uhlík, Filip
http://linked.open...ain/vavai/riv/wos	000297361200042
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1432-881X
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00214-011-1051-4
http://localhost/t...ganizacniJednotka	11310
is http://linked.open...avai/riv/vysledek of	Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82)

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