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学科主题: 氟化学
题名: 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
作者: 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)
通讯作者: 周金明 ; 陈敏伯
刊名: Carbohydr. Res.
发表日期: 2006-01-01
卷: 341, 期:13, 页:2224-2232
收录类别: SCI
部门归属: 中科院上海有机所; 华东理工大学; 北京师范大学
英文摘要: 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.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/27635
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
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.
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