About: Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides

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About: Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The conformation of the C-N bond of 4,4-disubstituted thiobenzanilides and the equilibrium Z=E were investigated by infrared spectroscopy and by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level. Together with previous work, 54 derivatives were examined spectroscopically and the conformational equilibrium was determined from the intensities of the (N-H) bands. It was confirmed that the substituent effects on logK are not governed by the Hammett equation. This failure is neither due to experimental errors nor to specific shortcomings of the IR method, since the results agree with the DFT calculations and also fulfil the additive relationship. The constant shift of the DFT energies with respect to the exp The conformation of the C-N bond of 4,4-disubstituted thiobenzanilides and the equilibrium Z=E were investigated by infrared spectroscopy and by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level. Together with previous work, 54 derivatives were examined spectroscopically and the conformational equilibrium was determined from the intensities of the (N-H) bands. It was confirmed that the substituent effects on logK are not governed by the Hammett equation. This failure is neither due to experimental errors nor to specific shortcomings of the IR method, since the results agree with the DFT calculations and also fulfil the additive relationship. The constant shift of the DFT energies with respect to the exp (en)
Title	Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides (en)
skos:prefLabel	Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides Reaction series not obeying the Hammett equation: conformational equilibria of substituted thiobenzanilides (en)
skos:notation	RIV/60461373:22310/02:00006540!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	861-866
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/99/0030), Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2004
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	661535
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006540
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Hammett equation (en)
http://linked.open.../riv/klicoveSlovo	Hammett equation
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[AB7E8C23C1FF]
http://linked.open...i/riv/nazevZdroje	New Journal od Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	The development of new antimycobacterially active substances using pharmacophore analysis and QSAR methods
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	Neuveden
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Palát, Karel Exner, Otto Braunerová, Gabriela Waiser, Karel
http://linked.open...n/vavai/riv/zamer	Chemical principles of selected biological phenomena in medicine and ecology http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100001
issn	1144-0546
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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