DFT/PCM theoretical study of the conversion of methyl 4-O-methyl-α-d-galactopyranoside 6-sulfate and its 2-sulfated derivative into their 3,6-anhydro counterparts
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- 作者：Vanina A. Cosenza ; Diego A. Navarro ; Carlos A. Stortz ; stortz@qo.fcen.uba.ar" class="auth_mail" title="E-mail the corresponding author
- 关键词：Alkaline treatment ; 3 ; 6-Anhydrogalactose ; Carrageenans ; Conformation ; Density functional theory ; Galactose 6-sulfate
- 刊名：Carbohydrate Research
- 出版年：2016
- 出版时间：13 May 2016
- 年：2016
- 卷：426
- 期：Complete
- 页码：15-25
- 全文大小：3045 K
文摘
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The alkaline treatment of carrageenans was modeled by DFT.
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The substitution step (SN2) is the rate-limiting step.
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Preferably, deprotonation precedes chair inversion.
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No major difference by O-2 sulfation is observed in reaction rates.