化学
四甲基硅烷
化学位移
核磁共振波谱
质子核磁共振
溶剂
氘
质子
核磁共振谱数据库
分析化学(期刊)
残余物
谱线
核磁共振
物理化学
有机化学
物理
算法
量子力学
计算机科学
天文
作者
Alexander L. Guzman,Thomas R. Hoye
标识
DOI:10.1021/acs.joc.1c02590
摘要
Tetramethylsilane was recommended for use as an internal reference compound in proton NMR spectroscopy over 60 years ago. However, it is a common practice that researchers reference the analyte chemical shifts to the residual proton resonance in the deuterated solvent in which the spectrum is recorded. Because CDCl3 is the most commonly used NMR solvent for routine analysis of organic compounds, the effect of various functional groups on the CHCl3 resonance is important. Described here are results that show why referencing spectra to TMS rather than CHCl3 in CDCl3 results in more accurate chemical shifts and should be the recommended practice. Simultaneous measurement of separate compartments of unperturbed CDCl3/TMS vis-à-vis CDCl3/TMS/solute solutions using a concentric tube arrangement was key. This study is reported in this venue because the audience/readership is quite appropriate and is, hopefully, both receptive to and appreciative of the guidance provided.
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