About: Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	x (cs) Energies of two series of branched hydrocarbon monosubstituted derivatives, 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes with 19 different substituents were calculated at the B3LYP/6-311+G(d,p) level and compared with the energies of straight-chain 1-substituted butanes. The comparison was carried out in terms of isodesmic homodesmotic reactions, in which the substituent is transferred from one hydrocarbon residue to another. The branched derivatives are mostly stabilized, in the extreme case by as much as 30 kJ mol-1 confirming that the additive rule used for estimating the enthalpies of formation is not valid for branched derivatives. The stabilization energies DE for the individual substituents X are not proportional to any known substituent parameters. In the qualitative respect, they are controlled by the first atom of the substituent - similarly as in the straight-chain isomers - but in the case of sterically demanding substituents they are perturbed by a destabilizing Energies of two series of branched hydrocarbon monosubstituted derivatives, 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes with 19 different substituents were calculated at the B3LYP/6-311+G(d,p) level and compared with the energies of straight-chain 1-substituted butanes. The comparison was carried out in terms of isodesmic homodesmotic reactions, in which the substituent is transferred from one hydrocarbon residue to another. The branched derivatives are mostly stabilized, in the extreme case by as much as 30 kJ mol-1 confirming that the additive rule used for estimating the enthalpies of formation is not valid for branched derivatives. The stabilization energies DE for the individual substituents X are not proportional to any known substituent parameters. In the qualitative respect, they are controlled by the first atom of the substituent - similarly as in the straight-chain isomers - but in the case of sterically demanding substituents they are perturbed by a destabilizing (en)
Title	Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects (en) Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects (cs)
skos:prefLabel	Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects (en) Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects (cs)
skos:notation	RIV/60461373:22310/05:00013518!RIV06-MSM-22310___
http://linked.open.../vavai/riv/strany	370 - 382
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM6046137301)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2006
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	525307
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/05:00013518
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Substituent effects; Hydrocarbons; Ab initio calculations; DFT; 2-Methylpropanes; Bicyclo[2.2.2]octanes; Butanes.Full text (en)
http://linked.open.../riv/klicoveSlovo	Hydrocarbons Ab initio calculations DFT Substituent effects 2-Methylpropanes Bicyclo[2.2.2]octanes Butanes.Full text
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[4503E50E3892]
http://linked.open...i/riv/nazevZdroje	Collection of Czechoslovak Chemical Communications
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	70
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
http://linked.open...n/vavai/riv/zamer	Catalytic processes in chemistry and chemical technology
issn	0010-0765
number of pages	13 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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