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：
暂无
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.
引用
收藏
页码：2346 / 2351
页数：5
相关论文
共 50 条
  • [31] A quantum-chemical study of pyridine adsorption on the surface of a charged mercury electrode
    Man'ko, LY
    Barabanov, VP
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY, 2001, 75 (06): : 943 - 945
  • [32] QUANTUM-CHEMICAL STUDY OF GASES INTERACTION WITH MOLECULAR FRAGMENT OF COALS SURFACE
    LAVRINENKOOMETSINSKAYA, ED
    TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1991, 27 (04): : 488 - 490
  • [33] QUANTUM-CHEMICAL STUDY OF THE ADSORPTION OF WATER ON ZINC-OXIDE SURFACE
    MARTINS, JBL
    LONGO, E
    TOSTES, JGR
    TAFT, CA
    ANDRES, J
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 109 : 19 - 24
  • [34] Gravimetric and quantum-chemical study of interaction of monoethanolamine vapor with silica surface
    Lobanov, VV
    Chuiko, AA
    Burlaenko, NA
    Klymenko, VE
    Tertykh, VA
    Yanishpolskii, VV
    Teretz, MI
    JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 2000, 62 (02): : 381 - 387
  • [35] Quantum-chemical investigation on the potential energy surface of the reaction of BH2+ with C2H2
    Qu, ZW
    Li, ZS
    Ding, YH
    Sun, CC
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2001, 22 (10): : 1711 - 1714
  • [36] Quantum-chemical Investigation on the Potential Energy Surface of the Reaction of BH+2 with C2H2
    Qu, Zheng-Wang
    Li, Ze-Sheng
    Ding, Yi-Hong
    Sun, Chia-Chong
    Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 2001, 22 (10):
  • [37] Quantum-chemical study of sulfoxide decomposition
    Denisov, ET
    Anisimov, VM
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 545 : 49 - 60
  • [38] Cubyl Cations: A Quantum-Chemical Study
    Semenov, S. G.
    Solov'eva, A. G.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2010, 80 (11) : 2314 - 2316
  • [39] QUANTUM-CHEMICAL STUDY OF CYCLOSILOXANES AND CYCLOSILAZANES
    KIRICHENKO, EA
    ERMAKOV, AI
    SAMSONOVA, IN
    ZHURNAL FIZICHESKOI KHIMII, 1977, 51 (10): : 2506 - 2510
  • [40] QUANTUM-CHEMICAL STUDY OF THE THERMOLYSIS OF THIOCHROMAN
    HONG, SG
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, 331 (03): : 245 - 248
12345