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Gas-phase Spectroscopy of the Unstable Sulfur Diisocyanate Molecule S(NCO)2

Gas-phase Spectroscopy of the Unstable Sulfur Diisocyanate Molecule S(NCO)2

Weigang Wang, Maofa Ge, Li Yao, Xiaoqing Zeng, Zheng Sun, Dianxun Wang

Chemphyschem. 2006 Jun 12;7(6):1382-7.

PMID: 16680797

Abstract:

Sulfur diisocyanate is generated from a heterogeneous reaction of gaseous sulfur dichloride with silver cyanate and studied for the first time in the gas phase. Combined with quantum chemical calculations, the electronic structure is characterized by photoelectron spectroscopy (PES). Simultaneously, an investigation of the possible ionization and dissociation processes for the molecular cation is presented based on experimental soft ionization mass spectrometry. From the calculated bond-dissociation energies, the dissociation pathway is determined. S(NCO)2+ undergoes 1,3-sigmatropic rearrangement with a smaller barrier height (9.9 kcal mol(-1)) than the neutral counterpart. Thus, the 1,3-sigmatropic rearrangement is preferred for the molecular cation, and OCNCO+ and NS+ is produced by subsequent dissociation of the rearrangement product. The analysis agrees very well with the experimental mass spectrum.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP3315160	Silver cyanate		3315-16-0	Price

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