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Fluoro-substitution effects in deoxyfluoro-D-glucose derivatives: random conformational search and quantum chemical calculation conformational search; B3LYP
其他题名Fluoro-substitution effects in deoxyfluoro-D-glucose derivatives: random conformational search and quantum chemical calculation conformational search; B3LYP
Zhou JM(周金明); Zhou JH(周俊红); Zhang HB(张华北); Dong XC(董喜成); Chen MB(陈敏伯)
2006
发表期刊Carbohydr. Res.
ISSN0008-6215
卷号341期号:13页码:2224-2232
摘要The effect of substitution by the fluorine atom at different positions Of D-glucose was investigated by quantum chemical calculation of the low-energy conformers. These were obtained through the Random conformational search method. The geometries of conformers were optimized at the RHF/6-31 (d) level, then reoptimization and vibrational analysis were performed at the B3LYP/6-31+G(d) level. Single-point energies were calculated at the B3LYP/6-311++G(2d,2p) level. The free energies of solvation in water were calculated utilizing the AM1-SM5.4 solvation model. For all substitution positions, the ring conformation does not change much, and the pyranoid C-4(1) conformers are dominant, while variations in the substitution site result in different effects in the network of hydrogen bonds, anomeric effect, the solvation free energy, and the ratio of alpha- and beta-anomers. (c) 2006 Elsevier Ltd. All rights reserved.
学科领域氟化学
部门归属中科院上海有机所; 华东理工大学; 北京师范大学
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收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/27635
专题上海有机化学研究所
通讯作者Zhou JM(周金明); Chen MB(陈敏伯)
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Zhou JM,Zhou JH,Zhang HB,et al. Fluoro-substitution effects in deoxyfluoro-D-glucose derivatives: random conformational search and quantum chemical calculation conformational search; B3LYP[J]. Carbohydr. Res.,2006,341(13):2224-2232.
APA 周金明,周俊红,张华北,董喜成,&陈敏伯.(2006).Fluoro-substitution effects in deoxyfluoro-D-glucose derivatives: random conformational search and quantum chemical calculation conformational search; B3LYP.Carbohydr. Res.,341(13),2224-2232.
MLA 周金明,et al."Fluoro-substitution effects in deoxyfluoro-D-glucose derivatives: random conformational search and quantum chemical calculation conformational search; B3LYP".Carbohydr. Res. 341.13(2006):2224-2232.
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