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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 28, Number 6
BKCSDE 28(6)
June 20, 2007 

 
Title
Attractive Sulfur…π Interaction between Fluorinated Dimethyl Sulfur (FDMS) and Benzene
Author
Shihai Yan, Sang Joo Lee, Sunwoo Kang, Kwang-Hyun Choi, Soon Ki Rhee*, Jin Yong Lee*
Keywords
Dimethyl sulfur (DMS), Fluorinated DMS, Sulfur-π interaction, Molecular electrostatic potential
Abstract
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 sulfur…π 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.
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