About: Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds

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About: Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Struktura ortho-substituovaných benzoových kyselin se substituenty OH, NH2, COOH a SO2NH2 byla zkoumána IR spectroskopií a teoreticky na úrovni B3LYP/6-311+G(d,p). Všechny možné konformace, tautomerní formy a zwiterionty byly vzaty v úvahu. V aniontech všech čtyř kyselin byly nalezeny silné H-vazby, které jsou hlavní příčinou zvýšené acidity, ačkoli jsou částečně kompensovány slabšími H-vazbami v molekulách nedisaciovaných kyselin. Méně významná je sterická zábrana resonance a další efekty. (cs) Structure of ortho-substituted benzoic acids with the substituents OH, NH2, COOH and SO2NH2 was investigated by IR spectroscopy and theoretically at the level B3LYP/6-311+G(d,p). All possible conformations, tautomeric forms and zwitterions were taken into consideration. In the anions of the four acids, strong H-bonds were revealed that are the main cause of the strengthened acidity, although their effect is opposed by weaker H-bonds present in the undissociated acid. Less important is the steric inhibition of resonance and other effects. Structure of ortho-substituted benzoic acids with the substituents OH, NH2, COOH and SO2NH2 was investigated by IR spectroscopy and theoretically at the level B3LYP/6-311+G(d,p). All possible conformations, tautomeric forms and zwitterions were taken into consideration. In the anions of the four acids, strong H-bonds were revealed that are the main cause of the strengthened acidity, although their effect is opposed by weaker H-bonds present in the undissociated acid. Less important is the steric inhibition of resonance and other effects. (en)
Title	Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds (en) Acidita ortho substituovaných benzoových kyselin: IR spektroskopická a teoretická studie intramolekulárních vodíkových vazeb (cs)
skos:prefLabel	Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds Acidity of ortho-substituted benzoic acids: an infrared and theoretical study of the intramolecular hydrogen bonds (en) Acidita ortho substituovaných benzoových kyselin: IR spektroskopická a teoretická studie intramolekulárních vodíkových vazeb (cs)
skos:notation	RIV/61388963:_____/06:00041284!RIV07-AV0-61388963
http://linked.open.../vavai/riv/strany	2003;2011
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	2007
http://linked.open...aciTvurceVysledku	Fiedler, Pavel 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	464035
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/06:00041284
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	benzoic acids; infrared spectra; hydrogen bonds (en)
http://linked.open.../riv/klicoveSlovo	infrared spectra benzoic acids hydrogen bonds
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[BDC05373876E]
http://linked.open...i/riv/nazevZdroje	Organic & Biomolecular Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2006
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Fiedler, Pavel Kulhánek, J. Exner, Otto Böhm, S.
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	1477-0520
number of pages	9 (xsd:int)

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