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首页> 外文期刊>Hyperfine Interactions: Journal Devoted to Research in the Border Regions of Solid State, Atomic and Nuclear Physics >H/D isotope effect of ~1H MAS NMR spectra and ~(79)Br NQR frequencies of piperidinium p-bromobenzoate and pyrrolidinium p-bromobenzoate
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H/D isotope effect of ~1H MAS NMR spectra and ~(79)Br NQR frequencies of piperidinium p-bromobenzoate and pyrrolidinium p-bromobenzoate

机译:对溴苯甲酸哌啶鎓和对溴苯甲酸吡咯烷鎓鎓盐的〜1H MAS NMR光谱和〜(79)Br NQR频率的H / D同位素效应

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摘要

H/D isotope effects onto ~(79)Br NQR frequencies of piperidinium pbromobenzoate were studied by deuterium substitution of hydrogen atoms which form two kinds of N–H· · ·O type hydrogen bonds, and the isotope shift of ca. 100 kHz were detected for a whole observed temperature range. In addition, ~1H MAS NMR spectra measurements of piperidinium and pyrrolidinium pbromobenzoate were carried out and little isotope changes of NMR line shape were detected. In order to reveal effects of molecular arrangements into the obtained isotope shift of NQR frequencies, single-crystal X-ray measurement of piperidinium p-bromobenzoate-d2 and density-functional-theory calculation were carried out. Our estimation showed the dihedral-angle change between piperidine and benzene ring contributes to isotope shift rather than those of N–H lengths by deuterium substitution.
机译:通过氘取代形成两种N–H··O型氢键的氢原子,以及氢原子的同位素位移,研究了氢溴同位素对溴苯甲酸哌啶〜(79)Br NQR频率的影响。在整个观察到的温度范围内检测到100 kHz。另外,进行了哌啶鎓和吡咯烷鎓溴苯甲酸酯的〜1H MAS NMR光谱测量,并且几乎没有检测到NMR线形的同位素变化。为了揭示分子排列对获得的NQR频率的同位素位移的影响,对哌啶对溴苯甲酸酯-d2进行了单晶X射线测量和密度泛函理论计算。我们的估计表明,哌啶和苯环之间的二面角变化有助于同位素迁移,而不是氘取代的NH长。

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