燃料化学学报2017，Vol.45Issue(10)：1153-1163,11.
固体核磁碳结构参数的修正及其在煤结构分析中的应用
Calibration of solid state NMR carbon structural parameters and application in coal structure analysis
摘要
Abstract
Carbon structure parameters were obtained accurately,if the NOE effect of carbon nucleus has been eliminated in 13C CP/MAS/TOSS NMR test.This study has investigated different model compounds NOE effect intensity.And the results show that there is an obvious carbon structure error between the fitting test value and theoretical value in the different model compounds.The aliphatic carbon error is 25％-125％,and the aromatic carbon is 4％-50％,the NOE effect has great influence in solid state NMR.Therefore,the nonlinear regression equation was obtained by regression analysis of the measured and theoretical values of the model compound aliphatic and aromatic carbon.And this equation was used to calibrate the carbon structure of 9,10-dimethylanthracene.It is found that after calibration the error between the measured value and the theoretical value of the modified aliphatic is reduced from 119.60％ to 7.84％.The error of the aromatic carbon is reduced from-17.10％ to 1.11％.And the error is within 10％.Then,the carbon structural parameters of different coal are calibrated by the regression equation.It is found that the H/C error of different coal is 45％-53％ compared with elements analysis,and the calibration error is only 4％-13％,which is consistent with the results of elemental analysis.It indicated that the nonlinear regression equation could easily and precisely correct the solid state NMR carbon nuclear NOE effects and also provides new technical support for analysis of carbon structure in coal.关键词
煤结构/模型化合物/NOE效应/固体核磁/碳结构参数Key words
coal structure/model compounds/NOE/NMR/carbon structural parameters分类
化学化工引用本文复制引用
陈丽诗,王岚岚,潘铁英,周扬,张媛媛,张德祥..固体核磁碳结构参数的修正及其在煤结构分析中的应用[J].燃料化学学报,2017,45(10):1153-1163,11.基金项目
The project was supported by the National Key Research and Development Program of China(2016YFB0600303)国家重点研发计划项目(2016YFB0600303)资助 （2016YFB0600303）
