Distinguishing hydrogen bonding networks in α-D-galactose using NMR experiments and first principles calculations
Distinguishing hydrogen bonding networks in α-D-galactose using NMR experiments and first principles calculations
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DOI：
10.1016/j.cplett.2010.08.077
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发表时间：
2010-10-08
影响因子：
2.8
通讯作者：
Yates, Jonathan R.
中科院分区：
文献类型：
--
作者：
Kibalchenko, Mikhail;Lee, Daniel;Yates, Jonathan R.
第一性原理计算和固态核磁共振实验被用来区分可能的氢键网络在α - d-半乳糖。与（13）C相反，(1)H化学位移参数显示的差异足以通过与使用现代同核解耦方案的实验进行比较来确定正确的网络。此外，(1)H化学位移和化学位移各向异性与氢键长度之间建立了明显的线性相关关系。(C) 2010 Elsevier B.V.版权所有
First principles calculations and solid-state NMR experiments are used to distinguish between possible hydrogen bonding networks in alpha-D-galactose. In contrast to (13)C, the (1)H chemical shift parameters show differences which are sufficient to allow the correct network to be identified by comparison with experiments which make use of modern homonuclear decoupling schemes. In addition, clear linear correlations are established between both (1)H chemical shift and chemical shift anisotropy, and hydrogen bond length. (C) 2010 Elsevier B.V. All rights reserved.