Possible intramolecular rearrangements of O-vinyloximes initiated by N—O bond dissociation: a quantum-chemical analysis

被引：0
|
作者：
V. A. Shagun
L. M. Sinegovskaya
D.-S. D. Toryashinova
O. A. Tarasova
B. A. Trofimov
机构：
[1] Siberian Branch of the Russian Academy of Sciences,Irkutsk Institute of Chemistry
来源：
Russian Chemical Bulletin | 2001年 / 50卷
关键词：
quantum-chemical calculations; -vinylacetoxime; iminoacetaldehyde; conformation; stationary state; dissociation; rearrangement; activation energy;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The potential surface of conformational transitions of O-vinylacetoxime was studied and the regions of “starting” states for possible isomeric transformations with the N—O bond dissociation as the limiting stage were recognized. The activation parameters and heat effects of intramolecular rearrangement O-vinylacetoxime → iminoacetaldehyde were evaluated. Transition-state structure of the rearrangement was identified.
引用
收藏
页码：764 / 770
页数：6
相关论文
共 50 条
  • [31] Quantum-chemical calculations on the mechanisms of reactions of N2O with TM (TM = Co, Rh, and Ir)
    Chao, Wan-chun
    Chen, Hsin-Tsung
    Chen, Hui-Lung
    Lee, Wen-Jay
    Chang, Jee-Gong
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [32] Structure and separation quality of various N- and O-donor ligands from quantum-chemical calculations
    Trumm, Michael
    Schimmelpfennig, Bernd
    Geist, Andreas
    NUKLEONIKA, 2015, 60 (04) : 847 - 851
  • [33] Quantum-chemical DFT calculations of the molecular structure of N 2O5 in the gas and solid phases
    Zakharov I.I.
    Kolbasin A.I.
    Zakharova O.I.
    Kravchenko I.V.
    Dyshlovoi V.I.
    Theoretical and Experimental Chemistry, 2007, 43 (1) : 66 - 70
  • [34] The quantum-chemical calculations of the catalytic properties of water dissociation on cesium-doped Co3O4 (100) surface
    Kaptagay, G. A.
    BULLETIN OF THE UNIVERSITY OF KARAGANDA-PHYSICS, 2015, 2 (78): : 9 - 17
  • [35] Quantum-chemical justification of possibility of electrochemical polymerization of N2O2 azomethines and their complexes with Cu(II)
    O. V. Golov
    A. M. Golyakov
    V. N. Pak
    A. N. Borisov
    Russian Journal of General Chemistry, 2014, 84 : 125 - 130
  • [36] Quantum-chemical justification of possibility of electrochemical polymerization of N2O2 azomethines and their complexes with Cu(II)
    Golov, O. V.
    Golyakov, A. M.
    Pak, V. N.
    Borisov, A. N.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2014, 84 (01) : 125 - 130
  • [37] QUANTUM-CHEMICAL STUDY OF POTENTIAL SURFACES OF VARIOUS MOLECULAR COMPLEXES WITH N-CONTAINING AND O-CONTAINING LIGANDS
    KHARABAEV, NN
    KOGAN, VA
    OSIPOV, OA
    ZAKHAROV, II
    JOURNAL OF STRUCTURAL CHEMISTRY, 1976, 17 (03) : 368 - 370
  • [38] Experimental and theoretical study of the dissociation enthalpy of the N-O bond on 2-hydroxypyridine N-oxide:: theoretical analysis of the energetics of the N-O bond for hydroxypyrydine N-oxide isomers
    da Silva, MDMCR
    Matos, MAR
    Miranda, MS
    Morais, VMF
    Acree, WE
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2004, 36 (02): : 107 - 113
  • [39] QUANTUM-CHEMICAL STUDY OF THE STRUCTURE OF STRAINED MOLECULES .2. TRICYCLO[N.1.O.O2.N+3]-ALKANES, MOLECULES CONTAINING A BICYCLOBUTANE FRAGMENT
    ZILBERG, SP
    IOFFE, AI
    NEFEDOV, OM
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1983, 32 (02): : 223 - 227
  • [40] ABINITIO QUANTUM-CHEMICAL INVESTIGATION OF ALUMINUM OXYGEN FRAGMENT IN STRUCTURE OF ZEOLITES, AND THE INFLUENCE OF VARIOUS FACTORS ON PROPERTIES OF THE AL-O BOND
    SENCHENYA, IN
    KHEN, ND
    KAZANSKII, VB
    KINETICS AND CATALYSIS, 1990, 31 (06) : 1261 - 1272
12345