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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00087621%21RIV08-AV0-61388963
rdf:type
n11:Vysledek skos:Concept
dcterms:description
Metoda duálních substitučních parametrů (DSP) byla revidována na reakcích s reakčním centrem charakteru donoru, jako je bazicita a acidita substituovaných anilinů a acidita substituovaných fenolů. Substituční efekty byly vypočteny metodou DFT separátně v nenabitých molekulách a v iontech. DSP platí pro acidity a pro neutrální molekuly jen s akceptorovými substituenty; donorové substituenty nemohou být charakterizovány pomocí rezonančních konstant. Doporučuje se užíval DSP jen pro akcetporové substituenty při donorovém reakčním centru a naopak, jinak se přesnost povážlivě snižuje. The Dual-Substituent-Parameter (DSP) treatment was reexamined on reactions with a donor reaction centre: basicity and acidity of 4-substituted anilines and acidity of 4-substituted phenols. The substituent effects were calculated by the DFT method separately in uncharged molecules and in the ions. DSP is valid for the acidities and for neutral molecules only with acceptor substituents; donor substituents cannot be characterized by resonance constants. It is recommended to use DSP only to acceptor substituents with a donor reaction centre or vice versa; otherwise the accuracy is much lowered. The Dual-Substituent-Parameter (DSP) treatment was reexamined on reactions with a donor reaction centre: basicity and acidity of 4-substituted anilines and acidity of 4-substituted phenols. The substituent effects were calculated by the DFT method separately in uncharged molecules and in the ions. DSP is valid for the acidities and for neutral molecules only with acceptor substituents; donor substituents cannot be characterized by resonance constants. It is recommended to use DSP only to acceptor substituents with a donor reaction centre or vice versa; otherwise the accuracy is much lowered.
dcterms:title
Revision of the dual-substituent-parameter treatment ; reaction series with a donor reaction centre Revision of the dual-substituent-parameter treatment ; reaction series with a donor reaction centre Revize metody duálních substitučních parametrů: reakční serie s reakčním centrem charakteru donoru
skos:prefLabel
Revision of the dual-substituent-parameter treatment ; reaction series with a donor reaction centre Revize metody duálních substitučních parametrů: reakční serie s reakčním centrem charakteru donoru Revision of the dual-substituent-parameter treatment ; reaction series with a donor reaction centre
skos:notation
RIV/61388963:_____/07:00087621!RIV08-AV0-61388963
n5:strany
1158;1176
n5:aktivita
n17:Z
n5:aktivity
Z(AV0Z40550506), Z(MSM6046137301)
n5:cisloPeriodika
8
n5:dodaniDat
n14:2008
n5:domaciTvurceVysledku
n12:8884056
n5:druhVysledku
n6:J
n5:duvernostUdaju
n15:S
n5:entitaPredkladatele
n16:predkladatel
n5:idSjednocenehoVysledku
447714
n5:idVysledku
RIV/61388963:_____/07:00087621
n5:jazykVysledku
n9:eng
n5:klicovaSlova
aniline derivatives; isodesmic reactions; phenol derivatives; basicity; acidity
n5:klicoveSlovo
n13:basicity n13:aniline%20derivatives n13:acidity n13:isodesmic%20reactions n13:phenol%20derivatives
n5:kodStatuVydavatele
CZ - Česká republika
n5:kontrolniKodProRIV
[CFD3A0294E4E]
n5:nazevZdroje
Collection of Czechoslovak Chemical Communications
n5:obor
n8:CF
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
2
n5:rokUplatneniVysledku
n14:2007
n5:svazekPeriodika
72
n5:tvurceVysledku
Exner, Otto Böhm, S.
n5:zamer
n10:AV0Z40550506 n10:MSM6046137301
s:issn
0010-0765
s:numberOfPages
9