Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions
Abstract
Polycyclic aromatic hydrocarbons (PAHs) represent key molecular building blocks leading to carbonaceous nanoparticles identified in combustion systems and extraterrestrial environments. However, the understanding of their formation and growth in these high temperature environments has remained elusive. We present a mechanism through laboratory experiments and computations revealing how the prototype PAH—naphthalene—can be efficiently formed via a rapid 1-indenyl radical—methyl radical reaction. This versatile route converts five- to six-membered rings and provides a detailed view of high temperature mass growth processes that can eventually lead to graphene-type PAHs and two-dimensional nanostructures providing a radical new view about the transformations of carbon in our universe.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Florida International Univ. (FIU), Miami, FL (United States); Univ. of Hawaii at Manoa, Honolulu, HI (United States)
- Sponsoring Org.:
- USDOE Office of Secretary of Energy (S); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1619682
- Alternate Identifier(s):
- OSTI ID: 1561947; OSTI ID: 1594727; OSTI ID: 1603225
- Grant/Contract Number:
- FG02-03ER15411; AC02-05CH11231; FG02-04ER15570
- Resource Type:
- Published Article
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Name: Nature Communications Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Zhao, Long, Kaiser, Ralf. I., Lu, Wenchao, Xu, Bo, Ahmed, Musahid, Morozov, Alexander N., Mebel, Alexander M., Howlader, A. Hasan, and Wnuk, Stanislaw F. Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions. United Kingdom: N. p., 2019.
Web. doi:10.1038/s41467-019-11652-5.
Zhao, Long, Kaiser, Ralf. I., Lu, Wenchao, Xu, Bo, Ahmed, Musahid, Morozov, Alexander N., Mebel, Alexander M., Howlader, A. Hasan, & Wnuk, Stanislaw F. Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions. United Kingdom. https://doi.org/10.1038/s41467-019-11652-5
Zhao, Long, Kaiser, Ralf. I., Lu, Wenchao, Xu, Bo, Ahmed, Musahid, Morozov, Alexander N., Mebel, Alexander M., Howlader, A. Hasan, and Wnuk, Stanislaw F. Thu .
"Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions". United Kingdom. https://doi.org/10.1038/s41467-019-11652-5.
@article{osti_1619682,
title = {Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions},
author = {Zhao, Long and Kaiser, Ralf. I. and Lu, Wenchao and Xu, Bo and Ahmed, Musahid and Morozov, Alexander N. and Mebel, Alexander M. and Howlader, A. Hasan and Wnuk, Stanislaw F.},
abstractNote = {Polycyclic aromatic hydrocarbons (PAHs) represent key molecular building blocks leading to carbonaceous nanoparticles identified in combustion systems and extraterrestrial environments. However, the understanding of their formation and growth in these high temperature environments has remained elusive. We present a mechanism through laboratory experiments and computations revealing how the prototype PAH—naphthalene—can be efficiently formed via a rapid 1-indenyl radical—methyl radical reaction. This versatile route converts five- to six-membered rings and provides a detailed view of high temperature mass growth processes that can eventually lead to graphene-type PAHs and two-dimensional nanostructures providing a radical new view about the transformations of carbon in our universe.},
doi = {10.1038/s41467-019-11652-5},
journal = {Nature Communications},
number = 1,
volume = 10,
place = {United Kingdom},
year = {2019},
month = {8}
}
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Cited by: 45 works
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Figures / Tables:
Fig. 1: Reaction pathways for the 1-indenyl—(D3-)methyl systems leading to (D2-)naphthalene with atoms in blue tracing the deuterium atoms. The blue and red numbers indicate the mass-to-charge ratios of the reactants, intermediates, and products in the 1-indenyl/D3-methyl and 1-indenyl/methyl systems, respectively. The energies are defined with respect to the separatedmore »
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