About: Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	x (cs) Energies of 39 derivatives of buta-1,3-diene in the twisted conformation were calculated within the framework of the density functional theory at the B3LYP/6-311+G(d,p) level. By comparing with the same molecules in their natural minimum-energy conformations, a scale of resonance effects of various substituents was obtained and expressed in terms of isodesmic reactions. Comparison with other similar scales revealed that this model is not particularly advantageous, its main shortcoming being the relatively small effect. In any case it confirmed that the scales of resonance effects obtained from different models are only very roughly proportional: the classical model of resonance works well in representative examples but has its clear limitation when unduly extended. Energies of 39 derivatives of buta-1,3-diene in the twisted conformation were calculated within the framework of the density functional theory at the B3LYP/6-311+G(d,p) level. By comparing with the same molecules in their natural minimum-energy conformations, a scale of resonance effects of various substituents was obtained and expressed in terms of isodesmic reactions. Comparison with other similar scales revealed that this model is not particularly advantageous, its main shortcoming being the relatively small effect. In any case it confirmed that the scales of resonance effects obtained from different models are only very roughly proportional: the classical model of resonance works well in representative examples but has its clear limitation when unduly extended. (en)
Title	Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules (en) Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules (cs)
skos:prefLabel	Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules (en) Estimation of Resonance Energy from Forced Nonplanar Conformations of Conjugated Molecules (cs)
skos:notation	RIV/60461373:22310/05:00013517!RIV06-MSM-22310___
http://linked.open.../vavai/riv/strany	1577 - 1588
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506), Z(MSM6046137301)
http://linked.open...iv/cisloPeriodika	10
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	520563
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/05:00013517
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Buta-1,3-diene; Inhibited conjugation; Isodesmic reaction; Resonance energy; Substituent effects; Dienes; Chemometrics; DFT; Ab initio calculationsFull text (en)
http://linked.open.../riv/klicoveSlovo	Dienes Chemometrics Ab initio calculationsFull text Buta-1 Inhibited conjugation Resonance energy DFT Substituent effects 3-diene Isodesmic reaction
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[04CA0BED4423]
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 Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	0010-0765
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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