Naslov
Theoretical study of acyl migrations on a carbohydrate ring

Autori
Čičak, Helena ; Dukši, Marko ; Mihalić, Zlatko

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
XIX. Hrvatski skup kemičara i kemijskih inženjera : Knjiga sažetaka = XIX Croatian Meeting of Chemists and Chemical engineers : Book of Abstracts / Rapić, Vladimir ; Rogošić, Marko - Opatija : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Hrvatsko kemijsko drustvo, 2005, 126-126

ISBN
953-6894-23-8

Skup
XIX. Hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Opatija, Hrvatska, 24.04.2005. - 27.04.2005

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
acyl migration; mechanisms; quantum-mechanical calculations

Sažetak
Although there are many experimental observations of acyl group migration on carbohydrate rings, 1, 2 none of the molecular modelling attempts of their mechanism clarification did not give convincing results.3, 4 The aim of this work is to explain the mechanism of O-2 to O-3 trans acyl migration on a model compound (methyl-2-O-acetyl-alfa-D-xylopyranoside) using high level quantum-chemical calculations. In solution there are several possible migration mechanisms, all of which presumably go through an ortho-acid, whose existence has been recently proved by the experiment.5 Gas phase mechanisms are different from those in the solution, and the individual solvent molecules have to be included in the calculations.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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