Journal
CHEMICAL PHYSICS LETTERS
Volume 835, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2023.140978
Keywords
Gas-phase reactions; Reaction mechanism; Tunable synchrotron photoionization; Molecular-beam mass spectrometry
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The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
Utilizing synchrotron photoionization and molecular-beam mass spectrometry methodologies, this investigation deciphered the gas-phase reaction of propargyl with vinylacetylene by employing a high-temperature micro reactor within a time scale of tens to hundreds of microseconds, thereby precluding interference from secondary reactions. One of the typical C5-membered cyclic structures, fulvenallene, along with its isomers 1-ethynyl-1,3cyclopentadiene and 5-ethynyl-1,3-cyclopentadiene, were synthesized. The latter two isomers were detected and identified for the first time within the confines of our experiments. The detailed formation mechanisms of these C7H6 isomers were meticulously examined with the incorporation of quantum computations on the potential energy surfaces and rate constants.
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