Ab initio calculation and experimental determination of the C-13 chemical shielding tensors of 4,4 '-dimethoxybiphenyl
文献类型：期刊论文
| 作者 | Zheng, G; Hu, JZ; Zhang, XD; Shen, LF; Ye, CH; Webb, GA |
| 刊名 | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 1998-03-23 |
| 卷号 | 428页码:283-286 |
| 关键词 | ab initio GIAO approach C-13 NMR chemical shift tensor magic angle turning 4 4 '-dimethoxybiphenyl |
| 英文摘要 | An ab initio calculation of the principal components of the C-13 chemical shielding tensors of 4,4'-dimethoxybiphenyl are reported by employing the ab initio GIAO approach. The geometric parameters were optimized by using the Gaussian-92 program. The observed values of the C-13 NMR chemical shifts of a powdered sample were determined by using the recently introduced magic angle turning (MAT) experiment. Theoretical calculations successfully reproduced the MAT experimental resonance peaks. The results presented in this paper demonstrate the importance of using tensor information in assigning the experimental resonances. (C) 1998 Elsevier Science B.V. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | SHIFT CALCULATIONS ; NMR |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000072850700029 |
| 公开日期 | 2015-12-01 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8340]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Surrey, Dept Chem, Guildford GU2 5XH, Surrey, England |
| 推荐引用方式 GB/T 7714 | Zheng, G,Hu, JZ,Zhang, XD,et al. Ab initio calculation and experimental determination of the C-13 chemical shielding tensors of 4,4 '-dimethoxybiphenyl[J]. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,1998,428:283-286. |
| APA | Zheng, G,Hu, JZ,Zhang, XD,Shen, LF,Ye, CH,&Webb, GA.(1998).Ab initio calculation and experimental determination of the C-13 chemical shielding tensors of 4,4 '-dimethoxybiphenyl.THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,428,283-286. |
| MLA | Zheng, G,et al."Ab initio calculation and experimental determination of the C-13 chemical shielding tensors of 4,4 '-dimethoxybiphenyl".THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 428(1998):283-286. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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