C_6H_6和SO_3相互作用的理论研究(英文)  

Theoretical study on the geometries and the bond interactions of Sulfur Anhydride with Benzene via DFT and MP2

作　　者：曾荣英[1] 邝代治[1,2] 唐文清[1,2] 冯泳兰[1,2] 刘梦琴[1,2] 

机构地区：[1]衡阳师范学院化学与材料科学系,湖南衡阳421008 [2]功能金属有机材料湖南省普通高等学校重点实验室,湖南衡阳421008

出　　处：《计算机与应用化学》2012年第6期732-736,共5页Computers and Applied Chemistry

基　　金：Supported by Hunan Province educational science’sproject (No.[2008]263-148);the Educational Department ofHengyang Normal University(No. jykt200911)~~

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。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, l（η6）, 2（η2）, 3（η1）, and the Wheland a 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.

关 键 词：B3LYP MP2 C6H6…SO3复合物 分子间复合物 NBO 

分 类 号：O561.1[理学—原子与分子物理]