About: Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect

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About: Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Effect of a charged or dipolar group on an isolated small pi, Greek-electron system, sometimes called the small pi, Greek-inductive effect, was evaluated in two ways: in terms of energy and of the electron density. Energies were calculated at the B3LYP/6-311+G(d,p) level on three model molecules with two polar groups and non-conjugated double bonds between them: 1,4-disubstituted bicyclo[2.2.2]-2-octenes (6), 1,4-disubstituted bicyclo[2.2.2]-2,5,7-octatrienes (7) and 1,4-disubstituted (E)-2-butenes (8). Interaction energy of the two substituents was evaluated by means of isodesmic reactions and compared to the energy of similar saturated derivatives. Interaction is always strengthened by the presence of double bonds; quantitatively the effect depends on their number and also on the configuration. However, the effect is rather weak and generally insufficient to explain all the observed facts cited in the literature and concerning mostly reactivity in solution. The small pi, Greek-electron density on a Effect of a charged or dipolar group on an isolated small pi, Greek-electron system, sometimes called the small pi, Greek-inductive effect, was evaluated in two ways: in terms of energy and of the electron density. Energies were calculated at the B3LYP/6-311+G(d,p) level on three model molecules with two polar groups and non-conjugated double bonds between them: 1,4-disubstituted bicyclo[2.2.2]-2-octenes (6), 1,4-disubstituted bicyclo[2.2.2]-2,5,7-octatrienes (7) and 1,4-disubstituted (E)-2-butenes (8). Interaction energy of the two substituents was evaluated by means of isodesmic reactions and compared to the energy of similar saturated derivatives. Interaction is always strengthened by the presence of double bonds; quantitatively the effect depends on their number and also on the configuration. However, the effect is rather weak and generally insufficient to explain all the observed facts cited in the literature and concerning mostly reactivity in solution. The small pi, Greek-electron density on a (en) Interakce dvou skupin v molekule přes dvojnou vazbu: koncept p-induktivního efektu (cs)
Title	Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect (en) Interakce dvou skupin v molekule přes dvojnou vazbu: koncept p-induktivního efektu (cs)
skos:prefLabel	Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect Interaction of two groups in a molecule through a double bond: concept of the p-inductive effect (en) Interakce dvou skupin v molekule přes dvojnou vazbu: koncept p-induktivního efektu (cs)
skos:notation	RIV/60461373:22310/04:00011338!RIV/2005/MSM/223105/N
http://linked.open.../vavai/riv/strany	171-177
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	1-3
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	568570
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/04:00011338
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Substituent effects;Bicyclo[2.2.2]octane derivatives;Inductive effect;Electrostatic theory (en)
http://linked.open.../riv/klicoveSlovo	Bicyclo[2.2.2]octane derivatives Electrostatic theory Inductive effect Substituent effects
http://linked.open...odStatuVydavatele	BE - Belgické království
http://linked.open...ontrolniKodProRIV	[42846C406DCF]
http://linked.open...i/riv/nazevZdroje	Journal Mol.Struct.
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	2004
http://linked.open...v/svazekPeriodika	682
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	0022-2860
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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