Gas-phase spectroscopy of the unstable sulfur diisocyanate molecule S(NCO)(2)
文献类型：期刊论文
| 作者 | Wang, WG; Ge, MF; Yao, L; Zeng, XQ; Sun, Z; Wang, DX |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000238415400029 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 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. |
入库方式： OAI收割
来源：化学研究所
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