About: Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Geometrie na alifatickém terciárním atomu uhlíku: výpočetní a experimentální test Walshova pravidla (cs) The geometrical parameters of molecules of 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes were calculated at the B3LYP/6-311+G(d,p) level. They agreed reasonably well with the mean crystallographic values retrieved from the Cambridge Structural Database for a set of diverse non-cyclic structures with a tertiary C atom. The angle deformations at this C atom produced by the immediately bonded substituent are also closely related to those observed previously in benzene mono derivatives (either as calculated or as derived from crystallographic data). The calculated geometrical parameters were used to test the classical Walsh rule: It is evidently true that an electron-attracting substituent increases the proportion of C-atom p-electrons in the bond to the substituent and leaves more s-electrons to the remaining bonds; as a consequence the C-C-C angles at a tertiary carbon are widened and the C-C bonds shortened. However, this rule describes only part of the reality since the bond a The geometrical parameters of molecules of 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes were calculated at the B3LYP/6-311+G(d,p) level. They agreed reasonably well with the mean crystallographic values retrieved from the Cambridge Structural Database for a set of diverse non-cyclic structures with a tertiary C atom. The angle deformations at this C atom produced by the immediately bonded substituent are also closely related to those observed previously in benzene mono derivatives (either as calculated or as derived from crystallographic data). The calculated geometrical parameters were used to test the classical Walsh rule: It is evidently true that an electron-attracting substituent increases the proportion of C-atom p-electrons in the bond to the substituent and leaves more s-electrons to the remaining bonds; as a consequence the C-C-C angles at a tertiary carbon are widened and the C-C bonds shortened. However, this rule describes only part of the reality since the bond a (en)
Title	Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule Geometrie na alifatickém terciárním atomu uhlíku: výpočetní a experimentální test Walshova pravidla (cs) Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule (en)
skos:prefLabel	Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule Geometrie na alifatickém terciárním atomu uhlíku: výpočetní a experimentální test Walshova pravidla (cs) Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule (en)
skos:notation	RIV/60461373:22310/04:00011337!RIV/2005/MSM/223105/N
http://linked.open.../vavai/riv/strany	103-107
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2005
http://linked.open...aciTvurceVysledku	Böhm, Stanislav
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	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	565520
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/04:00011337
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	geometry at tertiary carbon;2-substituted 2-methylpropanes;1-substituted bicyclo[2.2.2]octanes;ab initio;B3LYP/6-311+G(d,p) (en)
http://linked.open.../riv/klicoveSlovo	1-substituted bicyclo[2.2.2]octanes 2-substituted 2-methylpropanes geometry at tertiary carbon B3LYP/6-311+G(d ab initio p)
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[95AC24AB91CE]
http://linked.open...i/riv/nazevZdroje	Acta Crystallogr.
http://linked.open...in/vavai/riv/obor	CH
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2004
http://linked.open...v/svazekPeriodika	B60
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, O.
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100001
issn	0365-110X
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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