Attributes | Values |
---|
rdf:type
| |
Description
| - Three isodesmic reactions were investigated in which a variable substituent is transferred from a saturated to an unsaturated hydrocarbon residue: ethane ->ethene, methane -> benzene, ethane -> benzene. Their reaction energies could serve as a measure of substituent resonance ability. They were calculated for 31 substituents by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level, and served as a model for systematic comparison of the DFT energies and experimental enthalpies of formation DfH°(298). It turned out that calculations at this level are more reliable than experiments.
- Three isodesmic reactions were investigated in which a variable substituent is transferred from a saturated to an unsaturated hydrocarbon residue: ethane ->ethene, methane -> benzene, ethane -> benzene. Their reaction energies could serve as a measure of substituent resonance ability. They were calculated for 31 substituents by the density functional theory (DFT) at the B3LYP/6-311+G(d,p) level, and served as a model for systematic comparison of the DFT energies and experimental enthalpies of formation DfH°(298). It turned out that calculations at this level are more reliable than experiments. (en)
|
Title
| - Resonance Energy in Benzene Derivatives with a Variable Functional Group
- Resonance Energy in Benzene Derivatives with a Variable Functional Group (en)
|
skos:prefLabel
| - Resonance Energy in Benzene Derivatives with a Variable Functional Group
- Resonance Energy in Benzene Derivatives with a Variable Functional Group (en)
|
skos:notation
| - RIV/60461373:22310/01:00003929!RIV/2004/MSM/223104/N
|
http://linked.open.../vavai/riv/strany
| |
http://linked.open...avai/riv/aktivita
| |
http://linked.open...avai/riv/aktivity
| - P(GA203/99/1454), Z(AV0Z4055905), Z(MSM 223100001)
|
http://linked.open...iv/cisloPeriodika
| |
http://linked.open...vai/riv/dodaniDat
| |
http://linked.open...aciTvurceVysledku
| |
http://linked.open.../riv/druhVysledku
| |
http://linked.open...iv/duvernostUdaju
| |
http://linked.open...titaPredkladatele
| |
http://linked.open...dnocenehoVysledku
| |
http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22310/01:00003929
|
http://linked.open...riv/jazykVysledku
| |
http://linked.open.../riv/klicovaSlova
| - Arény; benzény; slučovací entalpie; isodesmické reakce; resonanční energie; substituční efekt; ab initio výpočty; DFT (en)
|
http://linked.open.../riv/klicoveSlovo
| |
http://linked.open...odStatuVydavatele
| |
http://linked.open...ontrolniKodProRIV
| |
http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
|
http://linked.open...in/vavai/riv/obor
| |
http://linked.open...ichTvurcuVysledku
| |
http://linked.open...cetTvurcuVysledku
| |
http://linked.open...ocetUcastnikuAkce
| |
http://linked.open...nichUcastnikuAkce
| |
http://linked.open...vavai/riv/projekt
| |
http://linked.open...UplatneniVysledku
| |
http://linked.open...v/svazekPeriodika
| |
http://linked.open...iv/tvurceVysledku
| - Böhm, Stanislav
- Exner, Otto
|
http://linked.open...n/vavai/riv/zamer
| |
issn
| |
number of pages
| |
http://localhost/t...ganizacniJednotka
| |