ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Two possible mechanisms have been suggested for the formation of soot in fuel-rich flames. The first of these involves reactions of small radicals, the second of small ions. We examine the latter possibility in this paper. Reactions between C3H3+ ions and acetylene were studied by quantum mechanical methods. The results suggest that the linear propargylium cation reacts without barrier. Cyclic C3H3+ does not readily react with acetylene. These observations are in agreement with FT-ICR experiments that suggest one inactive form of the C3H3+ cation. The properties of five different products of the reactions were studied for possible identifications in experiments on flames and on model flames.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340816
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