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学科主题: 有机氟化学
题名: DFT study on the reaction mechanisms of polyfluorosulfonate ester with F- reaction
其他题名: DFT研究多氟磺酰酯和氟负离子的反应
作者: Guo L(郭丽) ; Yu ZH(虞忠衡) ; Zhu SZ(朱仕正) ; Chen QY(陈庆云)
刊名: Theochem-J. Mol. Struct.
发表日期: 2005-01-01
卷: 730, 期:1-3, 页:143-150
收录类别: SCI
部门归属: 上海有机化学研究所元素有机化学研究室
英文摘要: Gas-phase reaction of Q(1)F3S(2)O2O(3)Q4)H2C((5))F-3 and F-(16) is investigated using DIFT method. The geometries of various stationary points and their relative energies are obtained from 6-31 + G*, 6-31 1G**, and 6-311 + + G** levels. In the S(N)2(C) reaction leading to the cleavage of the C(4)-O(3) bond, the reaction complex results from attacking of F- at a hydrogen atom H11 attached to carbon atom C(4). Afterward, F- is attacking the atom C(4) from the backside of the atom O(3) with the help of the neighboring effect, and meanwhile a multi-membered ring, F(16)-H(11)-C(4)-C(5)-F(16), is being formed. The S(N)2(C) reaction is irreversible. On the contrary, the S(N)2(S) reaction leading to the cleavage of the S(2)-O(3) bond is reversible, and it is initiated by attacking of F- at the atom S(2) from the backside of the atom O(3). The products of the reaction CF3SO3CH2CF3 +F- should be, thermodynamically, controlled due to the reversibility of the S(N)2(S) reaction, and those result, chemospecifically, from the cleavage of the C-O bond. At last, the SCRF calculations confirm that the solvent effect is preferable to the S(N)2(C) reaction. (c) 2005 Elsevier B.V. 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/331003/13582
Appears in Collections:中科院有机氟化学重点实验室_期刊论文

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Recommended Citation:
Guo L,Yu ZH,Zhu SZ,et al. DFT study on the reaction mechanisms of polyfluorosulfonate ester with F- reaction[J]. Theochem-J. Mol. Struct.,2005,730(1-3):143-150.
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