Photoelectron spectra and electronic structures of some chlorosulfonyl pseudohalides

Liu Fengyi; Zeng Xiaoqing; Wang Weigang; Meng Lingpeng; Zheng Shijun; Ge Maofa; Wang Dianxun

doi:10.1016/j.saa.2005.04.053

Photoelectron spectra and electronic structures of some chlorosulfonyl pseudohalides

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jan;63(1):111-6. doi: 10.1016/j.saa.2005.04.053. Epub 2005 Jun 22.

Authors

Liu Fengyi¹, Zeng Xiaoqing, Wang Weigang, Meng Lingpeng, Zheng Shijun, Ge Maofa, Wang Dianxun

Affiliation

¹ State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China.

PMID: 15978867
DOI: 10.1016/j.saa.2005.04.053

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Azides / chemistry*
Chlorides / chemistry*
Electrons
Isocyanates / chemistry*
Molecular Structure
Photochemistry
Sulfinic Acids / chemistry*

Substances

Azides
Chlorides
Isocyanates
Sulfinic Acids
chlorosulfonyl azide
chlorosulfonyl isocyanate
sulfonyl chloride