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Detailed mechanisms of C4H4 + C4H4 reaction were investigated by accurate ab initio density functional theory B3LYP/6-311 + G(d,p) calculations, as well as CBS-QB3 calculations. It was found that styrene, phenylacetylene and 5-membered ring structure can be formed in C4H4 + C4H4 reaction through five parallel and competing pathways. Three pathways are featured with H-transfer and dehydrogenation reactions,...
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