Topological Analysis of Electron Density on the Halogen-bonding Interactions Between C4H6O, C4H6S and XF (X＝F, Cl, Br)

Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (16): 1874-1880. Previous Articles Next Articles

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C₄H₆O, C₄H₆S与XF (X＝F, Cl, Br)分子间卤键的电子密度拓扑研究

曾艳丽，吉丽婷，郑世钧，孟令鹏*

(河北师范大学化学与材料科学学院计算量子化学研究所石家庄 050016)

投稿日期:2010-12-09 修回日期:2011-03-30 发布日期:2011-04-13
通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn
基金资助:
电子密度拓扑分析理论方法研究弱键结构;AIM和ELF理论方法及应用的新拓展;电子密度拓扑分析方法在弱相互作用体系中的应用

Topological Analysis of Electron Density on the Halogen-bonding Interactions Between C₄H₆O, C₄H₆S and XF (X＝F, Cl, Br)

ZENG Yan-Li, JI Li-Ting, ZHENG Shi-Jun, MENG Ling-Peng

(Institute of Computational Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016)

Received:2010-12-09 Revised:2011-03-30 Published:2011-04-13

Theoretical studies on the halogen-bonding interactions of 2,5-dihydrofuran, 2,5-dihydro- thiophene and XF (X＝F, Cl, Br) were investigated at the MP2/aug-cc-pVDZ level. Results show that both n-type and π-type halogen-bonded complexes can be formed between C₄H₆O, C₄H₆S and XF. For C₄H₆O…XF(n), C₄H₆O…XF(π) and C₄H₆S…XF(π), the interaction energies, electron densities at the halogen bond critical point, and the charge transfer amount from donor to acceptor are all in sequence of B…F₂＜B…ClF＜B…BrF (B＝C₄H₆O and C₄H₆S). The halogen-bonding interactions of C₄H₆O…BrF(n), C₄H₆O…BrF(π), C₄H₆S…F₂(n), C₄H₆S…ClF(n), C₄H₆S…BrF(n) and C₄H₆S…BrF(π) are stronger, with bond character between covalent and ionic. The other halogen-bonding interactions are weaker, with bond character “closed- shell” electrostatic interactions.

Key words: intermolecular interaction, halogen bond, topological analysis of electron density, integral property, 2,5-dihydrofuran, 2,5-dihydrothiophene

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ZENG Yan-Li, JI Li-Ting, ZHENG Shi-Jun, MENG Ling-Peng. Topological Analysis of Electron Density on the Halogen-bonding Interactions Between C₄H₆O, C₄H₆S and XF (X＝F, Cl, Br)[J]. Acta Chimica Sinica, 2011, 69(16): 1874-1880.

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C₄H₆O, C₄H₆S与XF (X＝F, Cl, Br)分子间卤键的电子密度拓扑研究

Topological Analysis of Electron Density on the Halogen-bonding Interactions Between C₄H₆O, C₄H₆S and XF (X＝F, Cl, Br)

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C4H6O, C4H6S与XF (X＝F, Cl, Br)分子间卤键的电子密度拓扑研究