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Title: 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.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [4]
  1. Univ. of Hawaii, Honolulu, HI (United States). Dept. of Chemistry
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
  3. Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry
  4. Florida Intl Univ., Miami, FL (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1561947
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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 States: 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 States. 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, and Wnuk, Stanislaw F. Thu . "Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical–radical reactions". United States. doi:10.1038/s41467-019-11652-5. https://www.osti.gov/servlets/purl/1561947.
@article{osti_1561947,
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 States},
year = {2019},
month = {8}
}

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Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913