Quantum-chemical study on thermal transformations of urea in ethylene glycol

被引：0
|
作者：
A. Ya. Samuilov
A. R. Valeev
F. B. Balabanova
Ya. D. Samuilov
A. I. Konovalov
机构：
[1] Kazan National Research Technological University,Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of Organic Chemistry | 2013年 / 49卷
关键词：
Dimer Versus; Ethylene Carbonate; HNCO; Thermal Transformation; Cyanic Acid;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Thermal decomposition of urea in ethylene glycol with formation of isocyanic acid and ammonia was studied at the B3LYP/6-311++G(df,p) level of theory. The decomposition process is efficiently catalyzed by monomeric and dimeric forms of ethylene glycol. Ethylene glycol dimer formed via intermolecular hydrogen bonding is a stronger acid than the monomeric species, which is responsible for the higher catalytic activity of the former. Ethylene glycol associates efficiently catalyze addition of ammonium to isocyanic acid in the synthesis of ethylene carbonate.
引用
收藏
页码：28 / 33
页数：5
相关论文
共 50 条
  • [21] THE CHEMISORPTION OF ETHYLENE EPOXIDE AND CARBONATE ON SILVER - A QUANTUM-CHEMICAL STUDY
    RODRIGUEZ, JA
    CAMPBELL, CT
    SURFACE SCIENCE, 1988, 206 (03) : 426 - 450
  • [22] A quantum-chemical study of the oxidation of ethylene by peroxyacetic acid derivatives
    Filimonova, N. B.
    Vorob'ev, A. V.
    Bozhenko, K. V.
    Moiseeva, N. I.
    Dolin, S. P.
    Gekhman, A. E.
    Moiseev, I. I.
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 4 (02) : 235 - 241
  • [23] Quantum-chemical study of hydride transfer in catalytic transformations of paraffins on zeolites
    Kazansky, VB
    Frash, MV
    vanSanten, RA
    PROGRESS IN ZEOLITE AND MICROPOROUS MATERIALS, PTS A-C, 1997, 105 : 2283 - 2290
  • [24] A quantum-chemical study of carbon dioxide interactions with acetonitrile, formaldehyde, and ethylene
    Fedotov, AN
    Simonov, AP
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY, 1999, 73 (10): : 1667 - 1670
  • [25] QUANTUM-CHEMICAL STUDY OF ELECTROPHILIC ADDITION-REACTION OF IODINE TO ETHYLENE
    JIN, SQ
    LIU, RZ
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (04) : 699 - 705
  • [26] QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE
    Yan Jimin
    Zhang Fuwen
    ACTA PHYSICO-CHIMICA SINICA, 1987, 3 (01) : 60 - 66
  • [27] QUANTUM-CHEMICAL STUDY OF BCN
    MOFFAT, JB
    JOURNAL OF MOLECULAR STRUCTURE, 1971, 7 (3-4) : 474 - &
  • [28] QUANTUM-CHEMICAL STUDY OF ALLYLSTANNANES
    PROMYSLOV, VM
    SHORYGIN, PP
    BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1991, 40 (09): : 1833 - 1837
  • [29] Quantum-chemical study of transformations of C1-C6 carbonium ions
    Gabdrakipov, VZ
    Gabdrakipov, AV
    Volkova, LD
    Shchukina, OV
    Zakarina, NA
    PETROLEUM CHEMISTRY, 2004, 44 (03) : 193 - 199
  • [30] Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
    M.V. Frash
    R.A. van Santen
    Topics in Catalysis, 1999, 9 : 191 - 205
12345