Quantum-chemical study of the singlet potential energy surface of the nitrene—dioxygen system

被引：0
|
作者：
A. A. Shchepalov
S. V. Zelentsov
A. G. Razuvaev
机构：
[1] N. I. Lobachevsky Nizhnii Novgorod State University,
来源：
Russian Chemical Bulletin | 2001年 / 50卷
关键词：
photooxidation; dioxaziridine; azides; adducts; quantum-chemical calculations;
D O I：
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中图分类号：
学科分类号：
摘要：
The potential energy surfaces of the HN—O2 and PhN—O2 systems were calculated by the MP2 and B3LYP methods. The mechanism of photooxidation of azides was refined. Photooxidation produces the nitrene—O2 adducts with dioxaziridine and non-cyclic structures. The parameters of IR spectra of the adducts were calculated. The rearrangement of dioxaziridine to a nitro compound is likely a reason for chemiluminescence accompanying the photooxidation of azides.
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页码：2346 / 2351
页数：5
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