About: Basicity of carboxylic acids: resonance in the cation and substituent effects

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Basic properties of acetic, formic and substituted benzoic acids were investigated by DFT calculations. The protonated form prefers unsymmetrical conformation E,Z. Lower basicity of carboxylic acids as compared to ketones is due to the higher energy of the cation while the effect in the uncharged acid molecule is negligible. Contribution of resonance and of the inductive effect was approximately estimated. Basic properties of acetic, formic and substituted benzoic acids were investigated by DFT calculations. The protonated form prefers unsymmetrical conformation E,Z. Lower basicity of carboxylic acids as compared to ketones is due to the higher energy of the cation while the effect in the uncharged acid molecule is negligible. Contribution of resonance and of the inductive effect was approximately estimated. (en) Basické vlastnosti kyseliny octové, mravenčí a substituovaných kyselin benzoových byly zkoumány DFT výpočty. Protonované formy preferují nesymetrickou konformaci E,Z. Nižší basicita karboxylových kyselin ve srovnání s ketony je způsobena vyšší energií kationtu, zatímco vliv na neutrální molekulu je zanedbatelný. Přibližně byl odhadnut podíl induktivního efektu a resonance. (cs)
Title	Basicity of carboxylic acids: resonance in the cation and substituent effects Basicita karboxylových kyselin: resonance v kationtu a substituční efekty (cs) Basicity of carboxylic acids: resonance in the cation and substituent effects (en)
skos:prefLabel	Basicity of carboxylic acids: resonance in the cation and substituent effects Basicita karboxylových kyselin: resonance v kationtu a substituční efekty (cs) Basicity of carboxylic acids: resonance in the cation and substituent effects (en)
skos:notation	RIV/61388963:_____/05:00021120!RIV06-MSM-61388963
http://linked.open.../vavai/riv/strany	336;342
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4055905), Z(MSM6046137301)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2006
http://linked.open...aciTvurceVysledku	Exner, Otto
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	513567
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/05:00021120
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	basicity; carboxylic acids (en)
http://linked.open.../riv/klicoveSlovo	basicity carboxylic acids
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[703D33A051CA]
http://linked.open...i/riv/nazevZdroje	New Journal of Chemistry
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...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2005
http://linked.open...v/svazekPeriodika	29
http://linked.open...iv/tvurceVysledku	Exner, Otto Böhm, S.
http://linked.open...n/vavai/riv/zamer	Catalytic processes in chemistry and chemical technology Chemical principles of selected biological phenomena in medicine and ecology
issn	1144-0546
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Basicity of carboxylic acids: resonance in the cation and substituent effects

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