About: Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results

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About: Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Bond angles and bond lengths in 29 monosubstituted benzene derivatives and in the same number of ethene derivatives were calculated at the B3LYP/6-311+G(d,p) level. Angle deformations in benzene derivatives agree reasonably with those derived statistically from the crystallographic data; in the case of small deformations, the calculated parameters are even more reliable. There is little correlation between geometry and reactivity parameters (-constants) in spite of some previous claims. Nevertheless, three components of the substitution effect can be distinguished: (a) strong deformation of the adjoining angles and bonds can be ascribed to changes of hybridization; (b) a weaker effect in the meta and para positions is only partially re Bond angles and bond lengths in 29 monosubstituted benzene derivatives and in the same number of ethene derivatives were calculated at the B3LYP/6-311+G(d,p) level. Angle deformations in benzene derivatives agree reasonably with those derived statistically from the crystallographic data; in the case of small deformations, the calculated parameters are even more reliable. There is little correlation between geometry and reactivity parameters (-constants) in spite of some previous claims. Nevertheless, three components of the substitution effect can be distinguished: (a) strong deformation of the adjoining angles and bonds can be ascribed to changes of hybridization; (b) a weaker effect in the meta and para positions is only partially re (en)
Title	Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results (en)
skos:prefLabel	Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results Bond angles and bond lengths in monosubstituted benzene and ethene derivatives: a comparison of computational and crystallographic results (en)
skos:notation	RIV/60461373:22310/02:00006428!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	877-883
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2004
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	639825
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006428
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Bond angles; bond lengths; monosubstituted benzene derivatives; monosubstituted ethene derivatives (en)
http://linked.open.../riv/klicoveSlovo	bond lengths Bond angles monosubstituted benzene derivatives monosubstituted ethene derivatives
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[9CEAB16C010C]
http://linked.open...i/riv/nazevZdroje	Acta Crystallogr., Sect.B: Struct.Science
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...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	58
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100001
issn	0108-7681
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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