Quantum chemical calculation and experimental measurement of the C-13 chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde
文献类型：期刊论文
| 作者 | Ye, CH; Zheng, G; Hu, JZ; Zhang, XD; Shen, LF; Webb, GA |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 1997-03-07 |
| 卷号 | 266期号:5-6页码:533-536 |
| ISSN号 | 0009-2614 |
| 文献子类 | Article |
| 英文摘要 | The principal values of the C-13 nuclear magnetic resonance chemical shift tensors in vanillin and 3,4-dimethoxybenzaldehyde are reported. Theoretical results of the C-13 chemical shift tensors were obtained by employing the gauge included atomic orbital (GIAO) approach. The geometrical parameters were optimized by using the MNDO method. The observed chemical shifts of these two compounds were determined in powders by using the recently introduced magic angle turning (MAT) experiment. The results presented in this paper clearly demonstrate the importance of using tensor information in the study of molecular structures. |
| WOS关键词 | NMR ; SECONDARY |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:A1997WL83600021 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/12687]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 作者单位 | 1.UNIV SURREY,DEPT CHEM,GUILDFORD GU2 5XH,SURREY,ENGLAND 2.CHINESE ACAD SCI,WUHAN INST PHYS & MATH,LAB MAGNET RESONANCE & ATOM & MOL PHYS,WUHAN 430071,PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | Ye, CH,Zheng, G,Hu, JZ,et al. Quantum chemical calculation and experimental measurement of the C-13 chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde[J]. CHEMICAL PHYSICS LETTERS,1997,266(5-6):533-536. |
| APA | Ye, CH,Zheng, G,Hu, JZ,Zhang, XD,Shen, LF,&Webb, GA.(1997).Quantum chemical calculation and experimental measurement of the C-13 chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde.CHEMICAL PHYSICS LETTERS,266(5-6),533-536. |
| MLA | Ye, CH,et al."Quantum chemical calculation and experimental measurement of the C-13 chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde".CHEMICAL PHYSICS LETTERS 266.5-6(1997):533-536. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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