化学位移(chemical shift)
【定义】
由于有机分子中各种质子受到不同程度的屏蔽效应,因此在核磁共振谱的不同位置上出现吸收峰。
但这种屏蔽效应所造成的差异是非常小的,难以精确的测出其绝对值,因此需要一个参照物(reference compound)来做对比,常用四甲基硅烷(CH3)4Si(数字下标)(tetramethylsilane,简写为TMS)作为标准物质,并人为将其吸收峰出现的位置定为零。
Protons are sensitive to their chemical environment -- electron moving near them produce their own magnetic field, that changes the external field experienced by the proton. Protons in different chemical environments therefore experience slightly different magnetic fields and absorb at different frequencies.
The resonance frequencies of the different protons are expressed aschemical shiftsrelative to a standard.
Teramethylsilane(TMS)is widely used as a standard because it is inert and has a spectrum with a single absorption.
【公式】
某一物质吸收峰的位置与标准质子吸收峰位置之间的差异称为该物质的化学位移(chemical shift),常以δ表示:
化学位移(δ)=【υ样品—υTMS / υ0(核磁共振仪所用频率)】*1000000
式中,υ样品为样品吸收峰的频率,υTMS为四甲基硅烷吸收峰的频率。由于所得的数据很小,一般只有百万分之几,故乘以1000000。
英文公式: δ= (shift from TMS for a particular proton in Hz) / (spectrometer frequency in MHz)
在各种有机物分子中,与同一类基团相连的质子,它们都有大致相同的化学位移。