Attractive Sulfur¡¦¥ð Interaction between Fluorinated Dimethyl Sulfur (FDMS) and Benzene

Bulletin of the Korean chemical society

Kwang-Hyun Choi¹  Soon Ki Rhee¹  Sunwoo Kang¹  Jin Yong Lee¹  Sang Joo Lee¹  Shihai Yan¹ 

关键词: Dimethyl sulfur (DMS);    Fluorinated DMS;    Sulfur-¥ð interaction;    Molecular electrostatic potential;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The benzene complexes with dimethyl sulfur (DMS) and fluorinated DMS (FDMS) have been investigated using ab initio calculations. The natural bond orbital (NBO) charge population on S atom varies remarkably for different conformations of DMS and FDMS, which determines the possible binding modes for their benzene complexes. The electronegative substituent at the methyl group of DMS causes a significant change in the molecular electrostatic potential around the sulfur atom and changes the interaction mode with aromatic ring. It was found that the sulfurˇ�? interaction mode does not occur in the DMS-benzene complex, while it does in the FDMS-benzene complex. Both B3LYP and MP2 methods provide reliable structures, while the interaction energy obtained by B3LYP is unreliable.

【 授权许可】

Unknown