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Updated: May 22, 2026

Flame Experiments at the Advanced Light Source: New Insights into Soot Formation Processes
Published on: May 26, 2014
Computational investigations on covalent dimerization/oligomerization of polyacenes: is it relevant to soot
D Koley1, E Arunan, S Ramakrishnan
1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, Karnataka, India. koley@iiserkol.ac.in
Abstract:
We have postulated a novel pathway that could assist in the nucleation of soot particles through covalent dimerization and oligomerizations of a variety of PAHs. DFT calculations were performed with the objective of obtaining the relative thermal stabilities and formation probabilities of oligomeric species that exploit the facile dimerization that is known to occur in linear oligoacenes. We propose that the presence of small stretches of linear oligoacence (tetracene or longer) in extended PAH, either embedded or tethered, would be adequate for enabling the formation of such dimeric and oligomeric adducts; these could then serve as nuclei for the growth of soot particles. Our studies also reveal the importance of π-stacking interactions between extended aromatic frameworks in governing the relative stabilities of the oligomeric species that are formed.
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