Dimerization of polycyclic aromatic hydrocarbons in soot nucleation

Hong Bo Zhang, Xiaoqing You, Hongmiao Wang, Chung K. Law

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

A possible pathway of soot nucleation, in which localized π electrons play an important role in binding the polycyclic aromatic hydrocarbon (PAH) molecules having multiradical characteristics to form stable polymer molecules through covalent bonds, is studied using density functional and semiempirical methods. Results show that the number of covalent bonds formed in the dimerization of two identical PAHs is determined by the radical character, and the sites to form bonds are related to the aromaticity of individual six-membered ring structure. It is further shown that the binding energy of dimerization increases linearly with the diradical character in the range relevant to soot nucleation.

Original languageEnglish (US)
Pages (from-to)1287-1292
Number of pages6
JournalJournal of Physical Chemistry A
Volume118
Issue number8
DOIs
StatePublished - Feb 27 2014

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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