About: Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.     Goto   Sponge   NotDistinct   Permalink

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  • Ten meta and para substituted benzoic acid with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethylsulfoxide). Dissociation constants of benzoic acid derivatives with other substituents H, CH3, NHCOCH3, OCH3, F, Cl, Br, I, COCH3, CN, NO2, SO2CH3 were taken from the literature (calibration set). Substituent constants sigma_m, sigma_p, sigma_I, sigma_R a sigma_i for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were calculated by nonlinear and PLS (partial least square, method with latent variables) calibration in three correlation models using calibration set. Nonlinear regression appears more suitable and more universal in comparison with PLS calibration. The advantage of nonlinear regression is independence on missing data in the solvent, evaluation of precision (standard deviation), the accessibility of necessary softwar
  • Ten meta and para substituted benzoic acid with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethylsulfoxide). Dissociation constants of benzoic acid derivatives with other substituents H, CH3, NHCOCH3, OCH3, F, Cl, Br, I, COCH3, CN, NO2, SO2CH3 were taken from the literature (calibration set). Substituent constants sigma_m, sigma_p, sigma_I, sigma_R a sigma_i for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2 were calculated by nonlinear and PLS (partial least square, method with latent variables) calibration in three correlation models using calibration set. Nonlinear regression appears more suitable and more universal in comparison with PLS calibration. The advantage of nonlinear regression is independence on missing data in the solvent, evaluation of precision (standard deviation), the accessibility of necessary softwar (en)
  • Nevyplněno (cs)
Title
  • Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.
  • Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2. (en)
  • Reparametrizace a určení Hammettových, induktivních, mesomerních a AISE substitučních konstant pro pět substituentů N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2. (cs)
skos:prefLabel
  • Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2.
  • Reparametrization and/or Determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five Substituents: N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2. (en)
  • Reparametrizace a určení Hammettových, induktivních, mesomerních a AISE substitučních konstant pro pět substituentů N+(CH3)3. CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2. (cs)
skos:notation
  • RIV/00216275:25310/04:00001958!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany
  • 2239-2252
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/01/1093), S
http://linked.open...iv/cisloPeriodika
  • 12
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
  • 584327
http://linked.open...ai/riv/idVysledku
  • RIV/00216275:25310/04:00001958
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • Dissociation constants; Benzoic acids; Substituent effects; Hammett equation; AISE; Quarternaly ammonium salts; Sulfones; Phosphonates (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [326CF7241A5F]
http://linked.open...i/riv/nazevZdroje
  • Collection of Czechoslovak Communication
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 69
http://linked.open...iv/tvurceVysledku
  • Cibulka, Radek
  • Pařík, Patrik
  • Pytela, Oldřich
  • Liška, František
  • Pícha, Jan
issn
  • 0010-0765
number of pages
http://localhost/t...ganizacniJednotka
  • 25310
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