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  • 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
  • 1623-1637
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
  • N
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
  • 694609
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
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [086FBF5D8A14]
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
  • 66
http://linked.open...iv/tvurceVysledku
  • Böhm, Stanislav
  • Exner, Otto
http://linked.open...n/vavai/riv/zamer
issn
  • 0010-0765
number of pages
http://localhost/t...ganizacniJednotka
  • 22310
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