About: Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids

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About: Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Energies of sixteen 4-substituted bicyclo[2.2.2]octane-1-carboxylic acids, their anions, and pertinent 1-substituted bicyclo[2.2.2]octanes were calculated within the framework of density functional theory at the B3LYP/6-311+G(d,p) level. Substituent effects were evaluated separately in the acid molecule and in the anion in terms of isodesmic homodesmotic reactions. In both cases, the substituent effects are proportional and of opposite sense, that in the anion being eight times greater; in the effect onacidity they are summed. The calculated acidities are in agreement with experimental values with a standard deviation of 1.1 kJ mol-1, and are recommended as a model for evaluating the inductive effect of various substituents, whether t Energies of sixteen 4-substituted bicyclo[2.2.2]octane-1-carboxylic acids, their anions, and pertinent 1-substituted bicyclo[2.2.2]octanes were calculated within the framework of density functional theory at the B3LYP/6-311+G(d,p) level. Substituent effects were evaluated separately in the acid molecule and in the anion in terms of isodesmic homodesmotic reactions. In both cases, the substituent effects are proportional and of opposite sense, that in the anion being eight times greater; in the effect onacidity they are summed. The calculated acidities are in agreement with experimental values with a standard deviation of 1.1 kJ mol-1, and are recommended as a model for evaluating the inductive effect of various substituents, whether t (en)
Title	Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids (en)
skos:prefLabel	Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids Inductive effects in isolated molecules: 4-Substituted bicyclo[2.2.2]octane-1-carboxylic acids (en)
skos:notation	RIV/60461373:22310/02:00006429!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	5147-5152
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z4055905), Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	22
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	648743
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006429
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations; acidity; carboxylic acids; inductive effect; linear free-energy relationships (en)
http://linked.open.../riv/klicoveSlovo	acidity ab initio calculations inductive effect linear free-energy relationships carboxylic acids
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[1738DE193CBF]
http://linked.open...i/riv/nazevZdroje	Chemistry - A Euroepan Journal
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2002
http://linked.open...v/svazekPeriodika	8
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
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	0947-6539
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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