A VUV photoionization study on the gas-phase synthesis of the first five-membered carbon ring - C7H6 isomers

Abstract

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-1,3-cyclopentadiene 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.