Attractive sulfur center dot center dot center dot pi interaction between fluorinated dimethyl sulfur (FDMS) and benzene
- Authors
- Yan, S[Yan, Shihai]; Lee, SJ[Lee, Sang Joo]; Kang, S[Kang, Sunwoo]; Choi, KH[Choi, Kwang-Hyun]; Rhee, SK[Rhee, Soon Ki]; Lee, JY[Lee, Jin Yong]
- Issue Date
- 20-Jun-2007
- Publisher
- KOREAN CHEMICAL SOC
- Keywords
- dimethyl sulfur (DMS); fluorinated DMS; sulfur-/pi interaction; molecular electrostatic potential
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.28, no.6, pp.959 - 964
- Indexed
- SCIE
SCOPUS
KCI
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 28
- Number
- 6
- Start Page
- 959
- End Page
- 964
- URI
- https://scholarworks.bwise.kr/skku/handle/2021.sw.skku/84300
- ISSN
- 0253-2964
- 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 center dot center dot center dot pi 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.
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - Science > Department of Chemistry > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/skku/handle/2021.sw.skku/84300)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.