从轨道作用角度研究S…π非共价作用结构特征  

Study on Structural Characteristics of S…πNon-covalent Interaction from View of Orbital Interaction

作　　者：周芳芳[1,2] 王金树[1] ZHOU Fang-fang;WANG Jin-shu(Department of Petroleum Engineering,Chengde Petroleum College,Hebei Chengde 067000;Jilin University,Jilin Changchun 130012,China)

机构地区：[1]承德石油高等专科学校石油工程系,河北承德067000 [2]吉林大学,吉林长春130012

出　　处：《广州化工》2020年第5期92-93,133,共3页GuangZhou Chemical Industry

摘　　要：FHS与C2H2、C2H4、C4H6和C6H6分子形成的复合物表现出一致的结构特征。本文在MP2/aug-cc-pvdz水平上从自然键轨道角度对这种复合物的结构特征进行了研究。势能面扫描结果表明,复合物体系的最优结构与轨道的最大重叠和电荷转移量的最大值相对应;当从最优结构向一个碳原子或者苯环中心进行偏移时,轨道重叠程度降低,电荷转移量减小,相互作用能减弱。进一步的研究表明,电荷转移量与轨道的重叠积分、相互作用能存在着良好的线性对应关系。The complex formed by FHS with C2H2,C2H4,C4H6and C6H6 molecules showed consistent structural features.The structural characteristics of these complexes were studied from the view of natural bond orbital at the MP2/aug-cc-pvdz level.The potential energy surface scanning results showed that the optimal structures of the complexes corresponded to the maximum overlap of the interacting orbitals and the amount of charge transfer.When displacing from the optimal structure to a carbon atom or the center of the benzene,the orbital overlap was decreasing,the amount of charge transfer was reducing and the interaction energy became weaker.Further research showed that there were good linear relationships between the amount of charge transfer and the overlap integral and interaction energy.

关 键 词：自然键轨道 势能面扫描 轨道重叠 电荷转移量 相互作用能 

分 类 号：O641.1[理学—物理化学]