Ab initio study of the oxidation of alpha-hydroxytetronic acid with OH radical (CROSBI ID 465983)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | domaća recenzija
Podaci o odgovornosti
Eckert-Maksić, Mirjana ; Maksić, Zvonimir B. ; Glasovac, Zoran ; Debeljak, Željko ; Medić-Šarić, Marica
hrvatski
Ab initio study of the oxidation of alpha-hydroxytetronic acid with OH radical
Results of UHF/6-31+G* ab initio calculations for reaction of alpha-hydroxytetronic acid with OH radical will be presented. Two reaction paths will be considered (a) oxidation of neutral acid and (b) oxidation of alpha-hydroxytetronic anion. In discussing results emphasis will be laid on geometric features and electronic structure pattern of the radical intermediates formed during oxidation. The present results will be be compared with the earlier findings obtained for structurally related vitamin C radicals [1, 2]. [1] M.Eckert-Maksić, P. Bischof and Z.B. Maksić, J. Mol. Struc. ( THEOCHEM ), 139, ( 1986 ) 179. [2]Y. Abe, S. Okada, R. Nakao, T. Horii, H. Inoue, S. Taniguchi and S. Yamabe, J.Chem.Soc.Perkin Trans. 2 (1992 ) 2221
OH radical; vitamine C; ab initio calculations; electronic structure; molecular geometry
nije evidentirano
engleski
Ab initio study of the oxidation of alpha-hydroxytetronic acid with OH radical
nije evidentirano
OH radical; vitamine C; ab initio calculations; electronic structure; molecular geometry
nije evidentirano
Podaci o prilogu
210-210.
1997.
objavljeno
Podaci o matičnoj publikaciji
XV. hrvatski skup kemičara i kemijskih inženjera : Sažeci ; sv. 2
Gojo, Miroslav ; Trajkov, Nada ; Smolec, S.
Zagreb: X-press
Podaci o skupu
Hrvatski skup kemičara i kemijskih inženjera (15 ; 1997)
poster
24.03.1997-26.03.1997
Opatija, Hrvatska
