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Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory

de Bruin, Theodorus J. M. and Lorant, François and Toulhoat, Hervé and Goddard, William A., III (2004) Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory. Journal of Physical Chemistry A, 108 (46). pp. 10302-10310. ISSN 1089-5639. doi:10.1021/jp0372486. https://resolver.caltech.edu/CaltechAUTHORS:20170408-160700523

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Abstract

With the use of general transition state theory and density functional theory, six reference reactions that are thought to play an essential role in the thermal cracking process of 9-methylphenanthrene have been studied. At the uB3LYP/6-31G(d,p) level, the transition state structures could be located on the 0 K potential energy surface for the three propagation reactions which induce no net creation/annihilation of radicals, and the calculated activation energies and preexponential frequency factor generally correspond well to experimental values. The transition states for two termination reactions were determined by replacement of a phenanthrenic by a phenylic aromatic moiety; it followed that such model reactions represent well systems with larger aromatic units. Only for the initiation reaction the transition state could not be located; in this case the activation energy was approximated by the change in overall enthalpy.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp0372486DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2004 American Chemical Society. Received: October 28, 2003; In Final Form: June 22, 2004. We thank Drs F. Behar and T. Demuth for fruitful discussions and the Institut Français du Pétrole for allowing us to publish these results.
Issue or Number:46
DOI:10.1021/jp0372486
Record Number:CaltechAUTHORS:20170408-160700523
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170408-160700523
Official Citation:Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory Theodorus J. M. de Bruin, François Lorant, Hervé Toulhoat, and William A. Goddard III The Journal of Physical Chemistry A 2004 108 (46), 10302-10310 DOI: 10.1021/jp0372486
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:76129
Collection:CaltechAUTHORS
Deposited By: 1Science Import
Deposited On:24 May 2017 18:43
Last Modified:15 Nov 2021 16:57

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