Powder NMR crystallography of thymol

Elodie Salager; Robin S. Stein; Chris J. Pickard

首页> 外文期刊>Physical chemistry chemical physics: PCCP >Powder NMR crystallography of thymol

【24h】

Powder NMR crystallography of thymol

机译：麝香草酚的粉末NMR晶体学

获取原文

获取原文并翻译 | 示例

获取外文期刊封面封底 >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A protocol for the structure determination of powdered solids at natural abundance by NMR is presented and illustrated for the case of the small drug molecule thymol. The procedure uses proton spin-diffusion data from two-dimensional NMR experiments in combination with periodic DFT refinements incorporating 'H and I3C NMR chemical shifts. For thymol, the method yields a crystal structure for the powdered sample, which differs by an atomic root-mean-square-deviation (all atoms except methyl group protons) of only 0.07 A from the single crystal X-ray diffraction structure with DFT-optimized proton positions.

机译：对于小药物分子百里香酚的情况，提出并举例说明了通过NMR在自然丰度下确定粉末状固体结构的方案。该程序将二维NMR实验中的质子自旋扩散数据与结合'H和I3C NMR化学位移的DFT定期精炼结合使用。对于百里香酚，该方法产生粉末状样品的晶体结构，其原子根均方差（除甲基质子外的所有其他原子）与具有DFT-的单晶X射线衍射结构仅相差0.07A。优化质子位置。

著录项

来源
《Physical chemistry chemical physics: PCCP》 |2009年第15期|共12页
作者
Elodie Salager; Robin S. Stein; Chris J. Pickard;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类化学工业;
关键词

相似文献

外文文献
中文文献
专利

1. 在环境友好的电解液中电沉积铅粉末的形态和晶体学特征 [J] . Nebojša D. NIKOLIĆ, Djendji Dj. VAŠTAG, Vesna M. MAKSIMOVIĆ, 中国有色金属学报（英文版） . 2014,第003期
2. 在环境友好的电解液中电沉积铅粉末的形态和晶体学特征 [J] . Nebojsa D. NIKOLIC, Djendji Dj. VASTAG, Vesna M. MAKSIMOVIC, 中国有色金属学报：英文版 . 2014,第003期
3. Powder NMR crystallography of thymol [J] . Elodie Salager, Robin S. Stein, Chris J. Pickard Physical chemistry chemical physics: PCCP . 2009,第15期

机译：麝香草酚的粉末NMR晶体学
4. Condensation of ammonium niobium oxalate studied by NMR crystallography and X-ray powder diffraction [J] . Papulovskiy Evgeniy, Kirik Sergei D., Khabibulin Dzhalil F., Catalysis Today . 2020,第1期

机译：通过NMR晶体学和X射线粉末衍射研究铌铌铌的凝聚
5. Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of C-13-C-13 dipolar couplings [J] . Thureau Pierre, Sturniolo Simone, Zilka Miri, Magnetic Resonance in Chemistry: MRC . 2019,第5Speca期

机译：在C-13-C-13双极联轴器的帮助下降低天然同位素丰富的有机粉末NMR晶体学的计算成本
6. ~(13)C CPMAS AND ~1H NMR STUDY OF THE INCLUSION COMPLEXES OF β-CYCLODEXTRIN WITH CARVACROL, THYMOL AND EUGENOL PREPARED BY SUPERCRITICAL CARBON DIOXIDE [C] . Marongiu B., Piras A., Porcedda S., Italian Conference on Supercritical Fluids and Their Applications . 2004

机译：〜（13）C CPMAS和〜1H NMR通过超临界二氧化碳制备的β-环糊精β-环糊精含有β-环糊精的含量复合物
7. Solid-State NMR of CO2 Mineralization and NMR Crystallography [D] . Cui, Jinlei. 2019

机译：二氧化碳矿化的固体NMR和NMR晶体学
8. Crystallographic and Dynamic Aspects of Solid‐State NMR Calibration Compounds: Towards ab Initio NMR Crystallography [O] . Xiaozhou Li, Lukas Tapmeyer, Dr. Michael Bolte, -1

机译：固态NMR校准化合物的晶体学和动力学方面：从头开始进行NMR晶体学
9. Combining the advantages of powder X-ray diffraction and NMR crystallography in structure determination of the pharmaceutical material cimetidine hydrochloride [O] . Watts, Abigail E., Maruyoshi, K, Hughes, Colan Evan, 2016

机译：结合粉末X射线衍射和NMR晶体学的优势确定药物盐酸西咪替丁的结构

Powder NMR crystallography of thymol

摘要

著录项

相似文献

相关主题

期刊订阅