| C6H6和SO3相互作用的理论研究（英文） |
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| 引用本文： | 曾荣英,邝代治,唐文清,冯泳兰,刘梦琴.C6H6和SO3相互作用的理论研究（英文）[J].计算机与应用化学,2012(6):732-736. |
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| 作者姓名： | 曾荣英 邝代治 唐文清 冯泳兰 刘梦琴 |
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| 作者单位： | 衡阳师范学院化学与材料科学系;功能金属有机材料湖南省普通高等学校重点实验室 |
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| 基金项目： | Supported by Hunan Province educational science’sproject (No.[2008]263-148);the Educational Department ofHengyang Normal University(No. jykt200911)~~ |
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| 摘 要： | 采用B3LYP和MP2方法在6-31G*、6-31+G*和6-311+G**基组下对C6H6…SO3复合物体系的4种可能结构进行自由优化,得3种。在考虑基组重叠误差校正基础上,得结合能,并用自然键轨道分析方法讨论其相互作用。结果表明,用B3LYP/6-31G*计算3种复合物的结合能分别为-17.75, -18.33, -18.80 kJ/mol,且C6H6和SO3结合时电子从苯环向SO3转移,形成电荷转移复合物,它们之间的作用包含π-p作用方式。
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| 关 键 词： | B3LYP MP2 C6H6…SO3复合物 分子间复合物 NBO |
Theoretical study on the geometries and the bond interactions of Sulfur Anhydride with Benzene via DFT and MP2 |
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| Zeng Rongying,Kuang Daizhi,Tang Wenqing,Feng Yonglan,and Liu Mengqin.Theoretical study on the geometries and the bond interactions of Sulfur Anhydride with Benzene via DFT and MP2[J].Computers and Applied Chemistry,2012(6):732-736. |
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| Authors: | Zeng Rongying Kuang Daizhi Tang Wenqing Feng Yonglan and Liu Mengqin |
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| Affiliation: | 1,2(1.Department of Chemistry and Materials Scienc,Hengyang Normal University,Hengyang,421008,Hunan,China)(2.Key Laboratory of Functional Organometallic Materials of Hengyang Normal University,Hengyang,421008,Hunan,China) |
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| Abstract: | An investigation of the interaction of sulfonating agent with aromatic rings has been initiated through a computational study of complexation of sulfur anhydride with benzene to determine if this is appropriately included as an example of η6 cation-π interaction.Several initial structures for three types of π complex of sulfur anhydride with benzene,1（η6）,2（η2）,3（η1）,and the Wheland σ complex 4 were fully optimized,three types of π complex η6,η2,η1 have been obtained at several theoretical levels.The results indicate that the B3LYP/6-31G* level of theory provides a practical,reliable approach for the study of sulfur anhydride-π interactions.The calculated binding energy with basis set super-position error（BSSE） of complexes 1-3 is-17.75,-18.33,-18.80 kJ/mol,respectively.Natural bond orbital theory（NBO） analysis has been perform,and the results revealed that all the complexes are formed with π-p type bond interaction between C6H6 and SO3. |
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| Keywords: | density functional theory MP2 C6H6 …SO 3 complex intermolecular complex Natural bond orbital theory(NBO) |
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