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

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

23 Citations (Scopus)
64 Downloads (Pure)

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

Fingerprint

reaction intermediates
butanes
zeolites
activation energy
ions
energy

Cite this

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
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).
@inproceedings{02ad05f309404a8cb5e0acee2e8cb20d,
title = "Quantum-chemical study of the nonclassical carbonium ion-like transition states in isobutane cracking on zeolites",
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",
author = "V.B. Kazansky and M.V. Frash and {van Santen}, R.A.",
year = "1996",
doi = "10.1016/S0167-2991(96)80335-1",
language = "English",
isbn = "0-444-81947-9",
series = "Studies in Surface Science and Catalysis",
publisher = "Elsevier",
number = "Part B",
pages = "1233--1242",
editor = "J.W. Hightower and W.N. Delgass and E. Iglesia and A.T. Bell",
booktitle = "11th international congress on catalysis-40th anniversary; proceedings of the11th ICC, Baltimore, MD, USA 30-06-1996 - 5-07-1996. Part B",
address = "Netherlands",

}

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 proceedingConference contributionAcademic

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.

PY - 1996

Y1 - 1996

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

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