Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2)

doi:10.1002/cphc.200600084

CORC > 化学研究所 > 中国科学院化学研究所

	Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2)
	Wang, WG ; Ge, MF ; Yao, L ; Zeng, XQ ; Sun, Z ; Wang, DX
刊名	CHEMPHYSCHEM
	2006-06-12
卷号	7 期号:6 页码:1382-1387
关键词	Cations Density Functional Calculations Gas-phase Reactions Photoelectron Spectroscopy Sulfur
ISSN号	1439-4235
DOI	10.1002/cphc.200600084
英文摘要	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.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000238415400029
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/59569]
专题	中国科学院化学研究所
通讯作者	Wang, WG
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Wang, WG,Ge, MF,Yao, L,et al. Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2)[J]. CHEMPHYSCHEM,2006,7(6):1382-1387.
APA	Wang, WG,Ge, MF,Yao, L,Zeng, XQ,Sun, Z,&Wang, DX.(2006).Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2).CHEMPHYSCHEM,7(6),1382-1387.
MLA	Wang, WG,et al."Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2)".CHEMPHYSCHEM 7.6(2006):1382-1387.