About: ?-elektron densities and resonance effects in benzene monoderivaties

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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)
Title	?-elektron densities and resonance effects in benzene monoderivaties ?-elektron densities and resonance effects in benzene monoderivaties (en)
skos:prefLabel	?-elektron densities and resonance effects in benzene monoderivaties ?-elektron densities and resonance effects in benzene monoderivaties (en)
skos:notation	RIV/60461373:22310/02:00006388!RIV/2004/MSM/223104/N
http://linked.open.../vavai/riv/strany	103-109
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 223100001)
http://linked.open...iv/cisloPeriodika	1-3
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	644868
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/02:00006388
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Substituent effects; resonance; benzene derivatives; ?-electron density (en)
http://linked.open.../riv/klicoveSlovo	resonance Substituent effects benzene derivatives ?-electron density
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[47D82B8168B3]
http://linked.open...i/riv/nazevZdroje	Journal Mol.Struct.
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	578
http://linked.open...iv/tvurceVysledku	Böhm, Stanislav Exner, Otto
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20223100001
issn	0022-2860
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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