About: Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Energie 27 3- a 4-substituovaných benzonitrilů a jejich proponovaných forem byly vypočteny na úrovni B3LYP/6-311+G(d,p). Substituční efekt byl vyjádřen pomocí isodesmických reakcí, skutečné místo protonace bylo určeno z energií obou protonových forem.Hammettova rovnice je platná pro meta deriváty; para akceptorové skupiny mohou být ještě zařazeny, ale para donory se odchylují významně (cs) Energies of 27 3- and 4-substituted benzonitriles and of their protonated forms were calculated at hte B3LYP/6-311 + G(d,p) level. The substituent effects were expressed by isodesmic reactions, actual site of protonation was determined from the energies of both protonated forms. The Hammett equation is valid for meta derivatives, para acceptor substituents can be still included but para doners deviate significantly Energies of 27 3- and 4-substituted benzonitriles and of their protonated forms were calculated at hte B3LYP/6-311 + G(d,p) level. The substituent effects were expressed by isodesmic reactions, actual site of protonation was determined from the energies of both protonated forms. The Hammett equation is valid for meta derivatives, para acceptor substituents can be still included but para doners deviate significantly (en)
Title	Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles (en) Platnost Hammettovy rovnice pro izolované molekuly: bazicita 3- a 4-substuovaných benzonitrilů (cs)
skos:prefLabel	Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles Validity of the Hammett equation for isolated molecules: basicity of 3- and 4-substituted benzonitriles (en) Platnost Hammettovy rovnice pro izolované molekuly: bazicita 3- a 4-substuovaných benzonitrilů (cs)
skos:notation	RIV/61388963:_____/04:00100790!RIV/2005/MSM/A57005/N
http://linked.open.../vavai/riv/strany	3864;3871
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	-
http://linked.open...vai/riv/dodaniDat	2005
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	592071
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/04:00100790
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Hammett equation;basicity;benzonitrile (en)
http://linked.open.../riv/klicoveSlovo	Hammett equation basicity benzonitrile
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[8F33C1BD7686]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
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	2004
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	Exner, Otto Böhm, S.
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	1463-9076
number of pages	8 (xsd:int)

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