Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites

V.B. Kazansky, M.V. Frash, R.A. van Santen

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Abstract

The ''ab initio'' quantum chemical calculations at MP2/6- 31++G**//HF/6-31G* level were performed for some elementary steps of isobutane cracking on zeolites. The results demonstrated that adsorbed carbonium ions represent not the observable reaction intermediates, but the high-energy transition states of the corresponding elementary reactions. Calculated activation energies are in reasonable agreement with experimental data
Original languageEnglish
Title of host publication11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B
EditorsJ.W. Hightower, W.N. Delgass, E. Iglesia, A.T. Bell
Place of PublicationAmsterdam
PublisherElsevier
Pages1233-1242
ISBN (Print)0-444-81947-9
DOIs
Publication statusPublished - 1996
Event11th International Congress on Catalysis (ICC 1996) - Baltimore, MD, United States
Duration: 30 Jun 19965 Jul 1996
Conference number: 11

Publication series

NameStudies in Surface Science and Catalysis
NumberPart B
Volume101
ISSN (Print)0167-2991

Conference

Conference11th International Congress on Catalysis (ICC 1996)
Abbreviated titleICC 1996
CountryUnited States
CityBaltimore, MD
Period30/06/965/07/96

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Kazansky, V. B., Frash, M. V., & van Santen, R. A. (1996). Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites. In J. W. Hightower, W. N. Delgass, E. Iglesia, & A. T. Bell (Eds.), 11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B (pp. 1233-1242). (Studies in Surface Science and Catalysis; Vol. 101, No. Part B). Amsterdam: Elsevier. https://doi.org/10.1016/S0167-2991(96)80335-1