AB-INITIO C-13 NUCLEAR SHIELDING CALCULATIONS FOR SOME SOLID AMINO-ACIDS USING THE GIAO PROCEDURE
文献类型：期刊论文
| 作者 | LI, BW; HE, Y; WU, DH; SHEN, LF; WEBB, GA |
| 刊名 | MAGNETIC RESONANCE IN CHEMISTRY
 |
| 出版日期 | 1995-09-01 |
| 卷号 | 33期号:9页码:701-704 |
| 关键词 | Ab Initio Giao-chf C-13 Nuclear Shielding Amino Acids |
| ISSN号 | 0749-1581 |
| 文献子类 | Article |
| 英文摘要 | The results of ab initio GIAO-CHF C-13 nuclear shielding calculations for some solid amino acids, performed with the 6-311G** and a locally dense basis set are reported. Comparison of the present calculation with the observed shieldings shows an RMS error of 6.6 ppm. Shieldings of the carbon nuclei which are multiply bonded are strongly influenced by electron correlation effects, Experimental molecular geometries used in these calculations were taken from crystal structures of amino acids. |
| WOS关键词 | NMR CHEMICAL-SHIFTS ; DIFFRACTION STRUCTURE DETERMINATION ; MOLECULAR-STRUCTURE ; PROTEIN ; ALPHA ; IGLO ; DEPENDENCIES ; HYDROCARBONS ; SUBSTITUENT ; COMPONENTS |
| WOS研究方向 | Chemistry ; Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:A1995RU58100001 |
| 出版者 | JOHN WILEY & SONS LTD |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/12515]  |
| 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,MAGNET RESONANCE & ATOM & MOLEC PHYS LAB,WUHAN 430071,PEOPLES R CHINA |
| 推荐引用方式 GB/T 7714 | LI, BW,HE, Y,WU, DH,et al. AB-INITIO C-13 NUCLEAR SHIELDING CALCULATIONS FOR SOME SOLID AMINO-ACIDS USING THE GIAO PROCEDURE[J]. MAGNETIC RESONANCE IN CHEMISTRY,1995,33(9):701-704. |
| APA | LI, BW,HE, Y,WU, DH,SHEN, LF,&WEBB, GA.(1995).AB-INITIO C-13 NUCLEAR SHIELDING CALCULATIONS FOR SOME SOLID AMINO-ACIDS USING THE GIAO PROCEDURE.MAGNETIC RESONANCE IN CHEMISTRY,33(9),701-704. |
| MLA | LI, BW,et al."AB-INITIO C-13 NUCLEAR SHIELDING CALCULATIONS FOR SOME SOLID AMINO-ACIDS USING THE GIAO PROCEDURE".MAGNETIC RESONANCE IN CHEMISTRY 33.9(1995):701-704. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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