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Electrochemical and Theoretical Study of a New Series of Bicyclic Oxazaborines
Authors: Mikysek Tomáš | Kvapilová Hana | Josefík František | Ludvík Jiří
Year: 2016
Type of publication: článek v odborném periodiku
Name of source: Analytical Letters
Publisher name: Taylor & Francis Inc
Place: Philadelphia
Page from-to: 178-187
Titles:
Language Name Abstract Keywords
cze Elektrochemická a teoretická studie nové série oxazaborinů Oxazaboriny jsou stabilní prekurzory v syntéze triazaborinových chromoforů. Bylo připraveno a elektrochemicky charakterizováno osm nových derivátů oxazaborinu obsahující různé substituenty v podobě elektron donorních (akceptorních) skupin. Získané výsledky byly korelovány s kvantově-chemickými výpočty. Hlavní pozornost byla věnována prvním oxidačním a redukčním potenciálům, jejich rozdílům v souvislosti s korelacemi HOMO a LUMO. heterocykly bóru; DFT; elektrochemie; HOMO-LUMO; LFER
eng Electrochemical and Theoretical Study of a New Series of Bicyclic Oxazaborines Oxazaborines are stable precursors in the synthesis of triazaborine chromophores. Eight new oxazaborine derivatives bearing different donor and acceptor substituents were electrochemically investigated and the results were correlated with quantum calculations. The attention was focused on determination of the first oxidation and the first reduction potentials, their differences, and the relationships with the calculated highest occupied molecular orbital and lowest unoccupied molecular orbital energies. The electrochemical results, reflecting the locations of oxidation and reduction centers and intramolecular electron communication due to substituents, were correlated with the Hammett type sigma (para) constants using linear free energy relationships. Special cases are discussed and the reaction mechanisms are proposed. Boron heterocycles; density functional theory; electrochemistry; HOMO-LUMO; linear free energy relationship

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