About: Proton Affinities of Organocatalysts Derived from Pyridine N-oxide

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.5562/cca2447
Description	Proton affinities of several efficient organocatalysts METHOX, QUINOX, ANETOX, KOTOX, FUREOX, and FUROOX bearing a pyridine N-oxide or 2,2'-bipyridyl N,N'-dioxide moiety were determined by using extended kinetic method and density functional theory calculations. Proton affinities are in the range of 1030 - 1060 kJ mol-1. Using isodesmic reactions, the effect of combining two pyridine N-oxide units in the neutral and the protonated molecule was studied: The combination of an unfavorable interaction in the former case and a favorable interaction in the latter accounts for the superbasic properties of 2,2'-bipyridyl N,N'-dioxides. Last but not least, the theoretically predicted pKa in ethanol are 0.1, -2.7, 0.9, 1.8, 1.9, and 2.3 for the METHOX, QUINOX, ANETOX, FUROOX, FUREOX, and KOTOX, respectively. Proton affinities of several efficient organocatalysts METHOX, QUINOX, ANETOX, KOTOX, FUREOX, and FUROOX bearing a pyridine N-oxide or 2,2'-bipyridyl N,N'-dioxide moiety were determined by using extended kinetic method and density functional theory calculations. Proton affinities are in the range of 1030 - 1060 kJ mol-1. Using isodesmic reactions, the effect of combining two pyridine N-oxide units in the neutral and the protonated molecule was studied: The combination of an unfavorable interaction in the former case and a favorable interaction in the latter accounts for the superbasic properties of 2,2'-bipyridyl N,N'-dioxides. Last but not least, the theoretically predicted pKa in ethanol are 0.1, -2.7, 0.9, 1.8, 1.9, and 2.3 for the METHOX, QUINOX, ANETOX, FUROOX, FUREOX, and KOTOX, respectively. (en)
Title	Proton Affinities of Organocatalysts Derived from Pyridine N-oxide Proton Affinities of Organocatalysts Derived from Pyridine N-oxide (en)
skos:prefLabel	Proton Affinities of Organocatalysts Derived from Pyridine N-oxide Proton Affinities of Organocatalysts Derived from Pyridine N-oxide (en)
skos:notation	RIV/00216208:11310/14:10287427!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA14-31419S), P(GAP207/11/0587)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kotora, Martin Roithová, Jana Váňa, Jiří Kočovský, Pavel
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	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	40526
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/14:10287427
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	superbases; proton affinity; organocatalysis; mass spectrometry; kinetic method; isodesmic reactions; density functional theory (en)
http://linked.open.../riv/klicoveSlovo	superbases mass spectrometry organocatalysis kinetic method proton affinity isodesmic reactions density functional theory
http://linked.open...odStatuVydavatele	HR - Chorvatská republika
http://linked.open...ontrolniKodProRIV	[204B4A58D58E]
http://linked.open...i/riv/nazevZdroje	Croatica Chemica Acta
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Development and Application of Catalysts Based on Chiral Bipyridine Scaffold Počítačový design minimalistických metalopeptidů jako cesta k rozluštění katalytické účinnosti metaloproteinů
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	89
http://linked.open...iv/tvurceVysledku	Beran, Pavel Kotora, Martin Kočovský, Pavel Rulíšek, Lubomír Váňa, Jiří Roithová, Jana
http://linked.open...ain/vavai/riv/wos	000348414100011
issn	0011-1643
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.5562/cca2447
http://localhost/t...ganizacniJednotka	11310

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