Abstract
In certain fuel flames, i-C4H5 radical and C3H3 radical may exist simultaneously in appreciable concentrations. However, their detailed reaction mechanism leading to aromatic rings is still not fully explored. In this study, a reaction network was constructed carefully at the CBS-QB3 level of theory. Two entrance channels, which releases energies through reaction, were identified. With these two entrance channels, several possible reaction paths, which include cyclization reaction & ring expanse reaction & isomerization reaction, leading to aromatic rings (e.g. toluene) were suggested. This work should be useful for further studies of constructing kinetic mechanism in the combustion field.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
