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rdf:type
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Description
| - The ?-electron densities according to Mulliken or Lowdin in monosubstituted benzenes PhX with 30 different substituents X were calcd. at a variable level from STO-3G to B3LYP/6-311+G(d,p). Sum of the d., ?q?, at all C atoms or at all C and H atoms of the benzene ring was taken as an est. of resonance ability of the substituent X and correlated with the std. scales of resonance consts. ?R. The model is warrantable since ?q? at STO-3G obtained previously on monosubstituted ethenes correlate well with ?R derived from expts. However, at higher levels of calcns., the correlations become stepwise worse with the greatest deviations for substituents not coplanar with the benzene ring. The authors attribute this deviation to a shortcoming of
- The ?-electron densities according to Mulliken or Lowdin in monosubstituted benzenes PhX with 30 different substituents X were calcd. at a variable level from STO-3G to B3LYP/6-311+G(d,p). Sum of the d., ?q?, at all C atoms or at all C and H atoms of the benzene ring was taken as an est. of resonance ability of the substituent X and correlated with the std. scales of resonance consts. ?R. The model is warrantable since ?q? at STO-3G obtained previously on monosubstituted ethenes correlate well with ?R derived from expts. However, at higher levels of calcns., the correlations become stepwise worse with the greatest deviations for substituents not coplanar with the benzene ring. The authors attribute this deviation to a shortcoming of (en)
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Title
| - ?-elektron densities and resonance effects in benzene monoderivaties
- ?-elektron densities and resonance effects in benzene monoderivaties (en)
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skos:prefLabel
| - ?-elektron densities and resonance effects in benzene monoderivaties
- ?-elektron densities and resonance effects in benzene monoderivaties (en)
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skos:notation
| - RIV/60461373:22310/02:00006388!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
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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/60461373:22310/02:00006388
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Substituent effects; resonance; benzene derivatives; ?-electron density (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
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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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