In this paper, the H-shift, Curtius rearrangement and intersystem crossing(ISC) processes of singlet methoxysulfonyl nitrene CH₃OS(O)₂N have been investigated theoretically without and with one water molecule to explore the role of water to play in the title reaction. The calculation results demonstrate that the introduction of one water molecule is effective in stabilizing the transition states and reducing the barrier heights of the reactions compared to the isolated reactant, and the formations of singlet HNSO₂+HCHO and CH₃ON+SO₂ are the most feasible product pathways both in the absence and presence of one water molecule.

中文翻译：

---

水在单线态甲氧基磺酰基腈CH ₃ OS（O）₂ N反应中的作用的量子化学研究

在本文中，理论上研究了在没有和有一个水分子的情况下，单分子甲氧基磺酰氮CH ₃ OS（O）₂ N的H位移，Curtius重排和系统间交叉（ISC）过程，以探讨水在水分子中的作用。标题反应。计算结果表明，与分离的反应物相比，引入一个水分子可有效地稳定过渡态并降低反应的势垒高度，且单线态HNSO ₂ + HCHO和CH ₃ ON + SO _2的形成是最重要的。在不存在和存在一个水分子的情况下最可行的产品途径。