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Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation?

Koley, D and Arunan, E and Ramakrishnan, S (2012) Computational investigations on covalent dimerization/oligomerization of polyacenes: Is it relevant to soot formation? In: Journal of Computational Chemistry, 33 (21). pp. 1762-1772.

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Official URL: http://dx.doi.org/10.1002/jcc.23014

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 p-stacking interactions between extended aromatic frameworks in governing the relative stabilities of the oligomeric species that are formed. (c) 2012 Wiley Periodicals, Inc.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the John Wiley and Sons.
Keywords: soot formation;PAHs;oligoacenes;DFT;dimerization; oligomerization
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 23 Jul 2012 12:32
Last Modified: 23 Jul 2012 12:32
URI: http://eprints.iisc.ernet.in/id/eprint/44816

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