An ab initio G3-type/statistical theory study of the formation of indene in combustion flames. II. The pathways originating from reactions of cyclic C5 species-cyclopentadiene and cyclopentadienyl radicals

The Journal of Physical Chemistry. a
Vadim V Kislov, Alexander M Mebel

Abstract

Chemically accurate ab initio Gaussian-3-type calculations of various rearrangements on the C10H11 potential energy surface have been performed to investigate the indene formation mechanism originating from the reactions of two abundant cyclic C5 species, cyclopentadiene and cyclopentadienyl radicals. Using the accurate ab initio data, statistical theory calculations have been applied to obtain high-pressure-limit thermal rate constants within the 300-3000 K temperature range, followed by calculations of relative product yields. Totally, 12 reaction pathways leading to indene and several azulene precursors, 1,5-, 1,7-, 1,8a-, and 1,3a-dihydroazulene, have been mapped out, and the relative contributions of each pathway to the formation of reaction products have been estimated. At temperatures relevant to combustion, the indene has been found as the major reaction product (>50%) followed by 1,5-dihydroazulene (25-35%), whereas all other products demonstrate either minor or negligible yields. The results of the present study have been combined with our previous data for rearrangements of the 9-H-fulvalenyl radical on the C10H9 potential energy surface to draw the detailed picture of radical-promoted reaction mechanisms leading fro...Continue Reading

References

May 2, 2003·Journal of the American Chemical Society·Roger W AlderMark T Oakley
Mar 10, 2004·Chemosphere·Mingming Lu, James A Mulholland
Apr 8, 2006·The Journal of Physical Chemistry. a·Dong WangJames A Mullholland
Jul 13, 2006·The Journal of Physical Chemistry. a·Alexander M Mebel, Vadim V Kislov

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Citations

Jan 5, 2012·The Journal of Physical Chemistry. a·Andrea Comandini, Kenneth Brezinsky
Mar 8, 2012·The Journal of Physical Chemistry. a·Carlo CavallottiEliseo Ranzi
Jan 14, 2016·The Journal of Physical Chemistry. a·Olivier HerbinetFei Qi
Dec 8, 2015·Analytical Chemistry·Cyril MuehlethalerJohn R Lombardi
May 28, 2015·The Journal of Physical Chemistry. a·Curt WentrupDavid Kvaskoff
Jan 15, 2015·The Journal of Physical Chemistry. a·Daniela Polino, Michele Parrinello
Oct 7, 2016·Faraday Discussions·Alexander M MebelStephen J Klippenstein
Jan 11, 2017·The Journal of Physical Chemistry. a·Alexander M MebelRalf I Kaiser
Feb 3, 2018·Physical Chemistry Chemical Physics : PCCP·Lena RuweKatharina Kohse-Höinghaus
Feb 21, 2019·Physical Chemistry Chemical Physics : PCCP·Hanfeng JinAamir Farooq
Sep 22, 2009·The Journal of Physical Chemistry. a·Valéry Detilleux, J Vandooren
Nov 6, 2010·The Journal of Physical Chemistry. a·Do Hyong KimAngela Violi

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