核磁共振碳谱研究：烷烃的化学位移的估计与预测

依据Ｌｉｎｄｅｍａｎ ＬＰ和Ａｄａｍｓ ＪＱ给出的烷烃（Ｃ５－Ｃ９）所有异构体的核磁共振碳谱（Ｃ－１３ＮＭＲ）的化学位移数据，用来检验和改进及扩展ＧｒａｎｔＤＭ与Ｐａｕｌ ＥＧ估计与预测的核磁共振碳－１３谱化学位移参数，讨论了磁非等价性对碳谱化学位移的影响，给出了一种便利的相关关集，它能很好地将化学位移与烷烃分子结构相关性。

On Carbon-13 NMR SpectroscopyL:Estimatin of Chemical Shift for Alkanes

Based on the experimental carbon -13 nuclear mangnetic resonance (C -13 NMR) spectoscopy given for all C5-C8 parafins and many of isomers of C9 ?C10 alkanes, a set of 327 data NMR chemical shift values were applied to test, improve and extend the esti-mation and prediction of the provided C - 13 NMR chemical shift. The effect of magnetic nunequivalence on NMR chemical shift was also examined. A simple and convenient correla-tion chart and a linear and accurate equation were developed which relates well the chemical shift of NMR to structural parameters of alkanes.