• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Free energy landscape for glucose condensation reactions
【24h】

Free energy landscape for glucose condensation reactions

机译：葡萄糖缩合反应的自由能态

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Ab initio molecular dynamics and metadynamics simulations were used to determine the free energy surfaces (FES) for the acid catalyzed β-d-glucose condensation reaction. Protonation of C1-OH on the β-d-glucose, breakage of the C1-O1 bond, and the formation of C1 carbocation is the rate-limiting step. The effects of solvent on the reaction were investigated by determining the FES both in the absence and presence of solvent water. It was found that water played a critical role in these reactions. The reaction barrier for the proton-catalyzed glucose condensation reaction is solvent induced because of proton's high affinity for water. During these simulations, β-d-glucose conversion to α-d-glucose process via the C1 carbocation was also observed. The associated free energy change and activation barrier for this reaction were determined.
机译：从头算分子动力学和元动力学模拟被用来确定酸催化β-d-葡萄糖缩合反应的自由能表面（FES）。限速步骤是β-d-葡萄糖上C1-OH的质子化，C1-O1键的断裂以及C1碳正离子的形成。通过在不存在和存在溶剂水的情况下确定FES，研究了溶剂对反应的影响。发现水在这些反应中起关键作用。质子催化的葡萄糖缩合反应的反应障碍是溶剂诱导的，因为质子对水的亲和力高。在这些模拟过程中，还观察到了通过C1碳正离子将β-d-葡萄糖转化为α-d-葡萄糖的过程。确定了该反应的相关自由能变化和活化势垒。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号