| Investigation of carbon-13 nuclear magnetic resonance spectra-structure correlation based on novel atomic distance-edge (ADE) vector |
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| 引用本文： | 刘树深,曹晨忠,李志良. Investigation of carbon-13 nuclear magnetic resonance spectra-structure correlation based on novel atomic distance-edge (ADE) vector[J]. 中国化学, 1998, 16(2): 126-137. DOI: 10.1002/cjoc.19980160205 |
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| 作者姓名： | 刘树深 曹晨忠 李志良 |
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| 作者单位： | Department of Applied Chemistry，Guilin Institute of Technology，Guilin，Guangxi 541004，China，Department of Chemistry，Xiangtan Teacher's College，Xiangtan，Hunan 411100，China，Institute of Chemistry and Chemical Engineering，Hunan University，Changsha，Hunan 410082，China |
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| 摘 要： | A set of novel graph-theoretical parameters,called the atomic distance-edge (ADE) vector,was developed.Based on the connecting C-C bond number between central carbon atom and the other ones,various carbon atoms of alkanes were classified as four types,i.e.,type 1,2,3 and 4 for primary,secondary,ternary and quaternary carbon,respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms.Furthermore,these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results.
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Investigation of carbon-13 nuclear magnetic resonance spectra-structure correlation based on novel atomic distance-edge (ADE) vector |
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| LIU,Shu-Shen CAO,Chen-Zhong LI,Zhi-Liang. Investigation of carbon-13 nuclear magnetic resonance spectra-structure correlation based on novel atomic distance-edge (ADE) vector[J]. Chinese Journal of Chemistry, 1998, 16(2): 126-137. DOI: 10.1002/cjoc.19980160205 |
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| Authors: | LIU Shu-Shen CAO Chen-Zhong LI Zhi-Liang |
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| Affiliation: | LIU,Shu-Shen CAO,Chen-Zhong LI,Zhi-LiangDepartment of Applied Chemistry,Guilin Institute of Technology,Guilin,Guangxi 541004,ChinaDepartment of Chemistry,Xiangtan Teacher's College,Xiangtan,Hunan 411100,China Institute of Chemistry and Chemical Engineering,Hunan University,Changsha,Hunan 410082,China |
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| Abstract: | A set of novel graph-theoretical parameters,called the atomic distance-edge (ADE) vector,was developed.Based on the connecting C-C bond number between central carbon atom and the other ones,various carbon atoms of alkanes were classified as four types,i.e.,type 1,2,3 and 4 for primary,secondary,ternary and quaternary carbon,respectively; and then four regression equations were obtained to link carbon-13 chemical shift (CS) of each type of atoms.Furthermore,these regression models were used to predict the carbon-13 nuclear magnetic resonance spectra of alkanes and it was found that the estimated CS were in agreement with the experimental results. |
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| Keywords: | Novel atomic distance-edge vector (ADE) carbon-13 nuclear magnetic resonance spectrometry structure-spectra correlation alkanes multivariate modeling |
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