Gómeza, B. ; Martínez-Magadána, J. M. ; Sarkar, U. ; Chattaraj, Pratim K. (2005) Cracking of n-heptane in HZSM-5 zeolite Journal of Molecular Structure (Theochem), 755 (1-3). pp. 99-103. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.theochem.2005.08.004
Abstract
Cracking of n-heptane in HZSM-5 zeolite is studied through generalized gradient approximation mediated single point calculations at the BLYP-DZVP level on the extremal points of a corresponding quantum molecular dynamics simulation carried out at 800 K using the same level of theory. The global reactivity descriptors like electronegativity, hardness and electrophilicity are important in understanding the reaction mechanism in terms of the stabilities and reactivities of various species involved. Different centers become reactive towards electrophilic and nucleophilic attacks during the process of hydrocarbon cleavage and local reactivity descriptors adequately take care of that.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Cracking; Zeolite; Electronegativity; Hardness; Electrophilicity |
| ID Code: | 71201 |
| Deposited On: | 24 Nov 2011 09:15 |
| Last Modified: | 24 Nov 2011 09:15 |
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