Quantum-chemical study of hydride transfer in catalytic transformations of paraffins on zeolites

被引：0
作者：
Kazansky, VB [1 ]
Frash, MV [1 ]
vanSanten, RA [1 ]
机构：
[1] EINDHOVEN UNIV TECHNOL, NL-5600 MB EINDHOVEN, NETHERLANDS
来源：
PROGRESS IN ZEOLITE AND MICROPOROUS MATERIALS, PTS A-C | 1997年 / 105卷
关键词：
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Ab initio quantum-chemical cluster calculations demonstrate that the activated complexes of hydride transfer reaction in catalytic transformations of paraffins on zeolites very much resembles adsorbed nonclassical carbonium ions. The calculated activation energies for reactions involving propane and isobutane are in reasonable agreement with experimental data.
引用
收藏
页码：2283 / 2290
页数：8
相关论文
共 50 条
  • [41] QUANTUM-CHEMICAL STUDY ON POLYTHIOPHENE
    Yan Jimin
    Zhang Fuwen
    ACTA PHYSICO-CHIMICA SINICA, 1987, 3 (01) : 60 - 66
  • [42] Quantum chemical studies of the binding and catalytic hydride transfer reaction of flavin with aromatic substrates
    Bresnahan, Caitlin
    Yang, Yer
    Bhattacharyya, Sudeep
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [43] QUANTUM-CHEMICAL DESCRIPTION OF THE CATALYTIC-OXIDATION OF BENZENE
    BROCLAWIK, E
    HABER, J
    WITKO, M
    JOURNAL OF MOLECULAR CATALYSIS, 1984, 26 (02): : 249 - 258
  • [44] EXPERIMENTAL AND QUANTUM-CHEMICAL INVESTIGATION OF A CATALYTIC REARRANGEMENT OF CYCLOPROPENES
    PAVLOV, VA
    KURDYUKOV, AI
    BAIRD, MS
    ALDULAYYMI, JR
    SHAMOV, GA
    DOKLADY AKADEMII NAUK, 1995, 344 (02) : 203 - 205
  • [45] QUANTUM-CHEMICAL AND EXPERIMENTAL INVESTIGATIONS OF PHOTOCHROMIC TRANSFORMATIONS IN QUINONE COMPOUNDS
    GRITSAN, NP
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1988, 50 (3-4): : 285 - 296
  • [46] 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
  • [47] Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts
    Frash, MV
    van Santen, RA
    TOPICS IN CATALYSIS, 1999, 9 (3-4) : 191 - 205
  • [48] Catalytic and non-catalytic hydroboration of carbonyls: quantum-chemical studies
    Nowicki, Mateusz
    Kucinski, Krzysztof
    Hreczycho, Grzegorz
    Hoffmann, Marcin
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2021, 19 (13) : 3004 - 3015
  • [49] Quantum-chemical investigation of thermal transformations of tris(hydroxymethyl)phosphine
    Grekov, L. I.
    Litinskii, A. O.
    RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2014, 50 (08) : 1087 - 1092
  • [50] FORMATION OF SURFACE METHOXY GROUPS ON H-ZEOLITES FROM METHANOL - A QUANTUM-CHEMICAL STUDY
    ZICOVICHWILSON, CM
    VIRUELA, P
    CORMA, A
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (35) : 13224 - 13231
12345