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Evidence of the Formation and Conversion of Unstable Thionyl Isocyanate: Gas-phase Spectroscopic Studies

Evidence of the Formation and Conversion of Unstable Thionyl Isocyanate: Gas-phase Spectroscopic Studies

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

J Chem Phys. 2006 Dec 21;125(23):234303.

PMID: 17190554

Abstract:

Thionyl diisocyanate which is unstable at ambient temperature is generated from a heterogeneous reaction of gaseous thionyl dichloride with silver cyanate and studied for the first time in the gas phase at 298 K. N-isocyanatoformyl sulfinylimide is also observed with photoelectron spectroscopy in the gas phase for the first time. The conversion of thionyl diisocyanate to N-isocyanatoformyl sulfinylimide via 1,3 shift at different temperatures is studied by using photoelectron spectroscopy and mass spectroscopy with the help of theoretical computations. On the basis of combined observations and quantum chemical calculations, possible 1,3-isocyanato shifts and dissociation processes for thionyl isocyanate and its cation have been discussed in detail.

Chemicals Related in the Paper:

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

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