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Photoelectron Spectroscopy, Photoionization Mass Spectroscopy, and Theoretical Study on CCl3SSCN
?Lin Du ,? Li Yao ,Mao-fa Ge*
Author NameAffiliationE-mail
?Lin Du 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; Graduate School of Chinese Academy of Sciences, Beijing 100039, China  
? Li Yao 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; Graduate School of Chinese Academy of Sciences, Beijing 100039, China  
Mao-fa Ge* 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 gemaofa@iccas.ac.cn 
Abstract:
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 o 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 CCl3SSCN corresponds to the electrons mainly localized on the sulfur 3p lone pair MO. The first ionization energy is determined to be 10.40 eV.
Key words:  Photoelectron spectroscopy, Photoionization mass spectroscopy, Electronic structure
FundProject:the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KZCX2-YW-205) and Hundred Talents Fund; 973 program of Ministry of Science and Technology of China (No. 2006CB403701), and the National Natural Science Foundation of China (Contract Nos. 20577052, 20673123, 20473094, 20503035)
Photoelectron Spectroscopy, Photoionization Mass Spectroscopy, and Theoretical Study on CCl3SSCN
杜林,姚立,葛茂发*
摘要:
通过一种简单的方式产生了CCl3SSCN,并利用光电子能谱(PES)和光电离质谱(PIMS)对该化合物进行了表征.通过理论计算得知, 该分子围绕S-S键的二面角为91.4 o . 这种扭曲结构是S-S键上的孤对电子的相互作用导致的.电离后基态的自由基离子CCl3SSCN¢+呈平面的反式构象(δCSSC=180o),且具有Cs对称性.CCl3SSCN分子的最高占据轨道(HOMO)为硫原子的3p孤对电子轨道:3pπf51a(nS(CCl3S))g-1. 实验得到的该分子的第一垂直电离能为10.40 eV.
关键词:  光电子能谱,光电离质谱,电子结构
DOI:10.1088/1674-0068/21/02/93-98
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