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rdf:type
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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)
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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)
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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)
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skos:notation
| - RIV/60461373:22310/02:00006429!RIV/2004/MSM/223104/N
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - Z(AV0Z4055905), Z(MSM 223100001)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22310/02:00006429
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - ab initio calculations; acidity; carboxylic acids; inductive effect; linear free-energy relationships (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - DE - Spolková republika Německo
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Chemistry - A Euroepan Journal
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...ocetUcastnikuAkce
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http://linked.open...nichUcastnikuAkce
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Böhm, Stanislav
- Exner, Otto
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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