Investigating the role of CH2 radicals in the HACA mechanism

The Journal of Physical Chemistry. a
Peng LiuZhen Huang

Abstract

Detailed mechanisms of PAH growth involving methylene (CH2) were studied using accurate ab initio density functional theory B3LYP/6-311+G(d,p) calculations, as well as approximate QCISD(T,full)/6-311++G(3df,2pd) calculations. The PAH growth can be divided into five essential reaction steps, namely, addition C2H2 → intramolecular hydrogen migration → addition CH2 → cyclization → H-elimination. The aliphatic species of indene and 1H-phenalene are found in the pathways of PAH growth, which is in accord with the experimental results that reveal the formation of aliphatic species in flames. It was found that the simultaneous removal of two H atoms in one reaction step is feasible in PAH evolution, and this can reasonably interpret the absence of a H atom in the post-flame region. The corresponding rate coefficients at 1 atm were evaluated by using TST and RRKM theory by solving the master equations in the temperature range of 500-2500 K. The calculated branching ratios suggest that the pathways involving CH2 are competitive in PAH growth.

References

Dec 19, 2007·The Journal of Physical Chemistry. a·Russell WhitesidesMichael Frenklach
Jul 17, 2009·The Journal of Physical Chemistry. a·Gabriel da Silva, Joseph W Bozzelli
Dec 17, 2009·The Journal of Physical Chemistry. a·Russell Whitesides, Michael Frenklach
Jan 12, 2011·Annual Review of Physical Chemistry·Joel M Bowman, Benjamin C Shepler
Oct 28, 2011·The Journal of Physical Chemistry. a·Stephen J KlippensteinLawrence B Harding
Nov 8, 2011·The Journal of Physical Chemistry. a·Xiaoqing YouMichael Frenklach
May 16, 2013·The Journal of Physical Chemistry. a·V V KislovA M Mebel
Apr 26, 2014·The Journal of Physical Chemistry. a·David E EdwardsMichael Frenklach
Nov 12, 2014·The Journal of Physical Chemistry. a·Peng LiuZhen Huang

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cell Migration

Cell migration is involved in a variety of physiological and pathological processes such as embryonic development, cancer metastasis, blood vessel formation and remoulding, tissue regeneration, immune surveillance and inflammation. Here is the latest research.