期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 33, 期 21, 页码 1762-1772出版社
WILEY
DOI: 10.1002/jcc.23014
关键词
soot formation; PAHs; oligoacenes; DFT; dimerization; oligomerization
资金
- Indo-French Center for Promotion of Advanced Research (University of Rennes) [3405-3]
- Indian Institute of Science
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据