Reaction paths and transition states of c-h bond rupture in aromatics; benzene and toluene molecules
Joint Authors
Shanshal, Muthanna
Mulla, Mustafa M.
Source
Issue
Vol. 6, Issue 2 (30 Jun. 2011), pp.165-173, 9 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2011-06-30
Country of Publication
Jordan
No. of Pages
9
Main Subjects
Topics
Abstract EN
Applying the Density Functional Theory (DFT) method the C-H bond rupture reaction path is calculated for benzene and toluene reactions.
It is found that, for benzene the molecule maintains its (C2v) coplanar property along the reaction path.
The values for the activation and reaction energies are 169.456 kcal/mol and 118.346 kcal / mol respectively.
As for toluene different reaction mechanisms are calculated.
The reaction proceeds coplanarly for the Hmeta and Hpara atoms only.
For the ortho-H atom a participation of a CH3 H atom is predicted to yield a H2 molecule in a concerted reaction manner.
The reaction for a CH3 bond rupture proceeds in a non-coplanar manner yielding the benzyl radical as end product.
For all considered reactions the geometry and energy of the transition states are obtained.
American Psychological Association (APA)
Shanshal, Muthanna& Mulla, Mustafa M.. 2011. Reaction paths and transition states of c-h bond rupture in aromatics; benzene and toluene molecules. Jordan Journal of Chemistry،Vol. 6, no. 2, pp.165-173.
https://search.emarefa.net/detail/BIM-264448
Modern Language Association (MLA)
Shanshal, Muthanna& Mulla, Mustafa M.. Reaction paths and transition states of c-h bond rupture in aromatics; benzene and toluene molecules. Jordan Journal of Chemistry Vol. 6, no. 2 (Jun. 2011), pp.165-173.
https://search.emarefa.net/detail/BIM-264448
American Medical Association (AMA)
Shanshal, Muthanna& Mulla, Mustafa M.. Reaction paths and transition states of c-h bond rupture in aromatics; benzene and toluene molecules. Jordan Journal of Chemistry. 2011. Vol. 6, no. 2, pp.165-173.
https://search.emarefa.net/detail/BIM-264448
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 173
Record ID
BIM-264448