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

doi:10.1016/S0167-2991(96)80335-1

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

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic

23 Citations (Scopus)

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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 language	English
Title of host publication	11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B
Editors	J.W. Hightower, W.N. Delgass, E. Iglesia, A.T. Bell
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	1233-1242
ISBN (Print)	0-444-81947-9
DOIs	https://doi.org/10.1016/S0167-2991(96)80335-1
Publication status	Published - 1996
Event	11th International Congress on Catalysis (ICC 1996) - Baltimore, MD, United States Duration: 30 Jun 1996 → 5 Jul 1996 Conference number: 11

Publication series

Name	Studies in Surface Science and Catalysis
Number	Part B
Volume	101
ISSN (Print)	0167-2991

Conference

Conference	11th International Congress on Catalysis (ICC 1996)
Abbreviated title	ICC 1996
Country/Territory	United States
City	Baltimore, MD
Period	30/06/96 → 5/07/96

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/S0167-2991(96)80335-1

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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). Elsevier. https://doi.org/10.1016/S0167-2991(96)80335-1

Kazansky, V.B. ; Frash, M.V. ; van Santen, R.A. / Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites. 11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B. editor / J.W. Hightower ; W.N. Delgass ; E. Iglesia ; A.T. Bell. Amsterdam : Elsevier, 1996. pp. 1233-1242 (Studies in Surface Science and Catalysis; Part B).

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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",

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Kazansky, VB, Frash, MV & van Santen, RA 1996, Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites. in JW Hightower, WN Delgass, E Iglesia & AT Bell (eds), 11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B. Studies in Surface Science and Catalysis, no. Part B, vol. 101, Elsevier, Amsterdam, pp. 1233-1242, 11th International Congress on Catalysis (ICC 1996), Baltimore, MD, United States, 30/06/96. https://doi.org/10.1016/S0167-2991(96)80335-1

Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites. / Kazansky, V.B.; Frash, M.V.; van Santen, R.A.

11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B. ed. / J.W. Hightower; W.N. Delgass; E. Iglesia; A.T. Bell. Amsterdam : Elsevier, 1996. p. 1233-1242 (Studies in Surface Science and Catalysis; Vol. 101, No. Part B).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic

TY - GEN

T1 - Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites

AU - Kazansky, V.B.

AU - Frash, M.V.

AU - van Santen, R.A.

N1 - Conference code: 11

PY - 1996

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N2 - 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

AB - 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

U2 - 10.1016/S0167-2991(96)80335-1

DO - 10.1016/S0167-2991(96)80335-1

M3 - Conference contribution

SN - 0-444-81947-9

T3 - Studies in Surface Science and Catalysis

SP - 1233

EP - 1242

BT - 11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B

A2 - Hightower, J.W.

A2 - Delgass, W.N.

A2 - Iglesia, E.

A2 - Bell, A.T.

PB - Elsevier

CY - Amsterdam

T2 - 11th International Congress on Catalysis (ICC 1996)

Y2 - 30 June 1996 through 5 July 1996

ER -

Kazansky VB, Frash MV, van Santen RA. Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites. In Hightower JW, Delgass WN, Iglesia E, Bell AT, editors, 11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B. Amsterdam: Elsevier. 1996. p. 1233-1242. (Studies in Surface Science and Catalysis; Part B). doi: 10.1016/S0167-2991(96)80335-1

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

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