Conformational analysis of some substituted silatranyl-carboxylic acids produced by computational study and NMR spectroscopy
文献类型：期刊论文
| 作者 | Webb, GA; Shen, LF; Mao, SZ; Zhang, XD; Lu, ZR; Zhuo, RX; Ye, CH |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 1995-12-01 |
| 卷号 | 372期号:2-3页码:249-256 |
| ISSN号 | 0022-2860 |
| 文献子类 | Article |
| 英文摘要 | The structures of four silatrane compounds, silatranyl-carboxylic acid and its derivatives (I, II, III, IV), are studied with molecular mechanics and NMR methods. The geometrical conformations of the molecules are calculated using full geometry optimization methods with MM2 and CNDO/2. The conformations obtained are in agreement with results in the literature and with our X-ray and NMR experiments. However, there are some differences between the solid state, gas phase, and solution structures. The influence of the substituents (-COOH, -CH3, -CH=CH2, -CH3) is discussed. It has been found that substitution by the carboxyl group in the silatrane framework plays a more important role in influencing the transannular structure than does substitution in the equatorial position. The calculated and experimental results are presented and discussed in detail. |
| WOS关键词 | SI-29 ; SPECTRA ; C-13 ; AM1 |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:A1995TQ31000017 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/12407]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 作者单位 | 1.WUHAN UNIV,DEPT CHEM,WUHAN 430072,PEOPLES R CHINA 2.UNIV SURREY,DEPT CHEM,GUILDFORD GU2 5XH,SURREY,ENGLAND 3.CHINESE ACAD SCI,WUHAN INST PHYS,LAB MAGNET RESONANCE & ATOM & MOLEC PHYS,WUHAN 430071,PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | Webb, GA,Shen, LF,Mao, SZ,et al. Conformational analysis of some substituted silatranyl-carboxylic acids produced by computational study and NMR spectroscopy[J]. JOURNAL OF MOLECULAR STRUCTURE,1995,372(2-3):249-256. |
| APA | Webb, GA.,Shen, LF.,Mao, SZ.,Zhang, XD.,Lu, ZR.,...&Ye, CH.(1995).Conformational analysis of some substituted silatranyl-carboxylic acids produced by computational study and NMR spectroscopy.JOURNAL OF MOLECULAR STRUCTURE,372(2-3),249-256. |
| MLA | Webb, GA,et al."Conformational analysis of some substituted silatranyl-carboxylic acids produced by computational study and NMR spectroscopy".JOURNAL OF MOLECULAR STRUCTURE 372.2-3(1995):249-256. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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