Density functional and hartree-fock calculations on the cyclopropane ring intermediates involved in the zeolite-catalyzed skeletal isomerization of hydrocarbons and in the carbon isotope scrambling in 2-propyl cation

Journal of Physical Chemistry B

Volumn 101, Issue 27, 1997, Pages 5346-5351

  Frash, M V ^a   Kazansky, V B ^a   Rigby, A M ^b   Van Santen, R A ^c  

^a N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^b SHELL RESEARCH AND TECHNOLOGY CENTRE   (Netherlands)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYSIS; COMPUTATIONAL METHODS; CONFORMATIONS; ISOMERIZATION; ISOTOPES; MATHEMATICAL MODELS; QUANTUM THEORY; ZEOLITES;

CYCLOPROPANE; DENSITY FUNCTIONAL THEORY (DFT); HARTREE FOCK CALCULATIONS;

PROPANE;

EID: 0031551260     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp964055s     Document Type: Article

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