Photoelectron spectra and electronic structures of some chlorosulfonyl pseudohalides.
The electronic structures of chlorosulfonyl pseudohalide ClSO2X (X = Cl, NCO, N3) are studied by photoelectron spectroscopy (PES) combined with the OVGF calculation at 6-311++G(3df) basis sets. The first ionization potentials for ClSO2NCO and ClSO2N3 are determined to be 12.02 and 11.43 eV, respectively, for the first time, and their features in the PE spectra were assigned based on comparison with related compounds and with high level quantum calculations. Photoelectron spectra of ClSO2NCO and ClSO2N3 suggest that the interactions between chlorine "lone-pair" electrons and two pseudohalogen groups have significant effect on the HOMOs of two compounds, besides the influence of their electronegativity on the first ionization energies.
Fengyi
Liu
L
State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China.
Xiaoqing
Zeng
Z
Weigang
Wang
W
Lingpeng
Meng
M
Shijun
Zheng
Z
Maofa
Ge
G
Dianxun
Wang
W
D001386:Azides / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D004583:Electrons; D017953:Isocyanates / Q000737:chemistry*; D015394:Molecular Structure; D010777:Photochemistry; D013441:Sulfinic Acids / Q000737:chemistry*
D001386:Azides; D002712:Chlorides; D017953:Isocyanates; D013441:Sulfinic Acids; C508919:chlorosulfonyl azide; C487390:chlorosulfonyl isocyanate; C044255:sulfonyl chloride