Model for electrochemical parameters for 4-(benzylsulfanyl)pyridines calculated from the molecular structure

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10323752" target="_blank" >RIV/00216208:11310/16:10323752 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.jelechem.2016.01.032" target="_blank" >http://dx.doi.org/10.1016/j.jelechem.2016.01.032</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jelechem.2016.01.032" target="_blank" >10.1016/j.jelechem.2016.01.032</a>

Result language

angličtina

Original language name

Model for electrochemical parameters for 4-(benzylsulfanyl)pyridines calculated from the molecular structure

Original language description

As the half-wave potential is an important electrochemical property used for the characterization of organic compounds, this study is aimed to build up a QSPR model of half-wave oxidation potential of 4-(benzylsulfanyl)pyridines. Firstly, mechanism of electrochemical oxidation of 4-(benzylsulfanyl)pyridines as a model of their possible metabolic degradation was elucidated by preparative electrolysis and GC-MS analysis of oxidative products. Secondly, the QSPR of a half-wave potential of 4-(benzylsulfanyl)pyridines has been performed by two computational approaches: (i) optimal descriptors calculated with Simplified Molecular Input Line Entry System (SMILES), and (ii) classical Hammett constants. Both models have been proved to be statistically significant, and the statistical qualities of both computational approaches are comparable. The mechanistic interpretations of both approaches have been given, and their results gave complementary views on effect of structure of molecular fragments of substituents on the half-wave potential of examined compounds.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

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

Name of the periodical

Journal of Electroanalytical Chemistry

ISSN

1572-6657

e-ISSN

—

Volume of the periodical

766

Issue of the periodical within the volume

April

Country of publishing house

CH - SWITZERLAND

Number of pages

6

Pages from-to

24-29

UT code for WoS article

000374605200004

EID of the result in the Scopus database

2-s2.0-84957599879