Topological Analysis of Electron Density on the Interactions of B…HY/BrY (B＝C4H4, C6H6, Y＝F, Cl, Br) Molecules

Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (08): 889-897. Previous Articles Next Articles

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B…HY/BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br)分子间作用的电子密度拓扑研究

吉丽婷，孟令鹏，郑世钧，曾艳丽

(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:2010-09-15 修回日期:2010-11-22 发布日期:2010-12-15
通讯作者: 曾艳丽 E-mail:yanlizengs@163.com
基金资助:
电子密度拓扑分析理论方法研究弱键结构;取代元素对镁基储氢合金结构和性质影响的理论研究;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;城市光化学烟雾和酸雾形成中瞬变物种的产生及其化学反应;电子密度拓扑分析理论方法在化学反应中的应用研究

Topological Analysis of Electron Density on the Interactions of B…HY/BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br) Molecules

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

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

Received:2010-09-15 Revised:2010-11-22 Published:2010-12-15

Geometries and interaction energies of the hydrogen-bonded complexes B…HY and the halogen-bonded complexes B…BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br) have been investigated using MP2/aug-cc-pVDZ methods. The geometries of B…HY and B…BrY (Y＝F, Cl, Br) are very similar. In comparison, binding energies of the halogen-bonded complexes B…BrY are stronger than the corresponding hydrogen-bonded complexes B…HY. The topological properties of electron density indicate that the interactions of C₄H₄(S)…BrY and C₄H₄(T)…BrF are between covalent and ionic. The other hydrogen-bonded and halogen-bonded interactions belong to “closed-shell” interactions. The formation of hydrogen bonds and halogen bonds results in the changes of the integration over the atom basin. The energies of hydrogen atom increase, while the energies of halogen atom decrease upon complex formation.

Key words: intermolecular interaction, hydrogen bond, halogen bond, topological analysis of electron density, integral properties

CLC Number:

O641

Cite this article

JI Li-Ting, MENG Ling-Peng, ZHENG Shi-Jun, ZENG Yan-Li. Topological Analysis of Electron Density on the Interactions of B…HY/BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br) Molecules[J]. Acta Chimica Sinica, 2011, 69(08): 889-897.

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B…HY/BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br)分子间作用的电子密度拓扑研究

Topological Analysis of Electron Density on the Interactions of B…HY/BrY (B＝C₄H₄, C₆H₆, Y＝F, Cl, Br) Molecules

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B…HY/BrY (B＝C4H4, C6H6, Y＝F, Cl, Br)分子间作用的电子密度拓扑研究