Photoelectron Spectroscopy, Photoionization Mass Spectroscopy, and Theoretical Study on CCl3SSCN  

作　　者：Lin Du Li Yao Mao-fa Ge 

机构地区：[1]Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China [2]Graduate School of Chinese Academy of Sciences, Beijing 100039, China

出　　处：《Chinese Journal of Chemical Physics》2008年第2期93-98,共6页化学物理学报（英文）

基　　金：This work was supported by the Knowledge Innovation Program of the Chinese Academy of Sciences （No.KZCX2-YW-205） and the Hundred Talents Fund, the 973 Program of Ministry of Science and Technology of China （No.2006CB403701）, and the National Natural Science Foundation of China （No.20577052, No.20673123, No.20473094, and No.20503035）.

摘　　要：Trichloromethanesulfenyl thiocyanate, CCl3SSCN, was generated and studied by photoelectron spectroscopy （PES）, photoionization mass spectroscopy （PIMS）, and theoretical calculations. This molecule exhibits a gauche conformation, and the torsional angle around S-S bond is 91.4° due to the sulfur-sulfur lone pair interactions. After ionization, the ground-state cationic-radical form of CCl3SSCN＋ adopts a trans planar main-atom structure with Cs symmetry. The highest occupied molecular orbital （HOMO） of CC13SSCN corresponds to the electrons mainly localized on the sulfur 3p lone pair MO. The first ionization energy is determined to be 10.40 cV.

关 键 词：Photoelectron spectroscopy Photoionization mass spectroscopy Electronic structure 

分 类 号：O614.612[理学—无机化学] O433[理学—化学]