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Updated: Jun 27, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

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在无水β-咖啡因和四个咖啡因-二酸共晶体中,H和C化学转移结构效应通过固态NMR实验和DFT计算进行了探测

Debashis Majhi1, Baltzar Stevensson1, Tra Mi Nguyen1

  • 1Department of Materials and Environmental Chemistry, Stockholm University, SE-106 91, Stockholm, Sweden. mattias.eden@mmk.su.se.

Physical chemistry chemical physics : PCCP
|May 3, 2024
PubMed
概括

密度函数理论 (DFT) 计算了咖啡因和有机酸共晶体中的精炼原子位置. 核磁共振 (NMR) 化学转移与键距离相关,特别是对于参与咖啡因相互作用的碳基.

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