Reparametrizace a/nebo stanovení Hammettových, inductivních, mesomerních a AISE substitučních konstant pro pět substituentů: N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 a PO(OCH3)2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F04%3A00012343" target="_blank" >RIV/60461373:22310/04:00012343 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Reparametrization and/or determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five substituents

Popis výsledku v původním jazyce

Ten meta- and para- substituted benzoic acids with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethyl sulfoxide) at 25 °C. 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 sm, sp, sI, sR and si for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were calculated by nonlinear and PLS (partial least-square method with latent variables) calibration in three correlation models using the calibration set. Nonlinear regression appears more suitable and more universal than PLS calibration. The advantage of nonlinear regression is its independence on possibly missing data in the given solvent, evaluation of precision (standard deviation), the accessibility of

Název v anglickém jazyce

Reparametrization and/or determination of Hammett, Inductive, Mesomeric and AISE substituent constants for five substituents

Popis výsledku anglicky

Ten meta- and para- substituted benzoic acids with substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were synthesized. Dissociation constants of these acids were determined in five solvents (water, ethanol, methanol, N,N-dimethylformamide, dimethyl sulfoxide) at 25 °C. 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 sm, sp, sI, sR and si for substituents N+(CH3)3, CH2N+(CH3)3, CH2Py+, CH2SO2CH3 and PO(OCH3)2 were calculated by nonlinear and PLS (partial least-square method with latent variables) calibration in three correlation models using the calibration set. Nonlinear regression appears more suitable and more universal than PLS calibration. The advantage of nonlinear regression is its independence on possibly missing data in the given solvent, evaluation of precision (standard deviation), the accessibility of

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA203%2F01%2F1093" target="_blank" >GA203/01/1093: Vliv elektronové distribuce na reaktivitu oximů vůči esterům</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2004

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Collection of Czechoslovak Chemical Communications

ISSN

0010-0765

e-ISSN

—

Svazek periodika

69

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

13

Strana od-do

2239-2252

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—