About: Interaction of two functional groups through the benzene ring: Theory and experiment

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Energies of 132 benzene para bis-derivatives calculated within the framework of the density functional theory at the level B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) were used for correlations of two types. Correlation with the experimental enthalpies of formation clearly revealed that the published experimental data are generally not dependable and may be loaded with errors of more than 10 kJ mol-1. On the other hand, the calculated relative energies are biased so that the interaction of the two substituents is systematically overestimated. This shortcoming was insignificant for our correlations of the second type, in which the interaction of substituents expressed in terms of isodesmic reactions was analyzed depending on the effects of inductive and resonance. Energies of 132 benzene para bis-derivatives calculated within the framework of the density functional theory at the level B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p) were used for correlations of two types. Correlation with the experimental enthalpies of formation clearly revealed that the published experimental data are generally not dependable and may be loaded with errors of more than 10 kJ mol-1. On the other hand, the calculated relative energies are biased so that the interaction of the two substituents is systematically overestimated. This shortcoming was insignificant for our correlations of the second type, in which the interaction of substituents expressed in terms of isodesmic reactions was analyzed depending on the effects of inductive and resonance. (en)
Title	Interaction of two functional groups through the benzene ring: Theory and experiment Interaction of two functional groups through the benzene ring: Theory and experiment (en)
skos:prefLabel	Interaction of two functional groups through the benzene ring: Theory and experiment Interaction of two functional groups through the benzene ring: Theory and experiment (en)
skos:notation	RIV/61388963:_____/09:00333135!RIV10-AV0-61388963
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506), Z(MSM6046137301)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2010
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	319913
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/09:00333135
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	B3LYP; benzene derivatives; enthalpy of formation; resonance (en)
http://linked.open.../riv/klicoveSlovo	enthalpy of formation resonance benzene derivatives B3LYP
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[8272D14F75C6]
http://linked.open...i/riv/nazevZdroje	Journal of Computational 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...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	30
http://linked.open...iv/tvurceVysledku	Exner, Otto Böhm, S.
http://linked.open...ain/vavai/riv/wos	000265250800007
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	0192-8651
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Interaction of two functional groups through the benzene ring: Theory and experiment Interaction of two functional groups through the benzene ring: Theory and experiment Interaction of two functional groups through the benzene ring: Theory and experiment Interaction of two functional groups through the benzene ring: Theory and experiment

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