Radicals are thought to be involved in reactions forming large hydrocarbons in outer space. Some of these radicals are stabilized by resonance, making these radicals more easily studied within a laboratory. The 2-butyn-1-yl and 1-butyn-3-yl radicals are isomers of C4H5 and are each analogous to the propargyl radical, which is the simplest resonance-stabilized hydrocarbon radical. The C4H5 radicals are likely to be important to astrochemistry and combustion, similar to propargyl, yet little research has been done on their spectral properties and electronic nature. In this work, computational chemistry was used to examine the extent of electron delocalization in the radicals. The 2-butyn-1-yl radical was compared to 1,2-butadiene and 2-butyne, molecules similar to the radical’s resonance structures, while the 1-butyn-3-yl radical was compared to 1,2-butadiene and 1-butyne. The results are also compared to experimental FTIR spectra.

Electronic nature of 2-butyn-1-yl and 1-butyn-3-yl radicals

2019 Spring National Meeting

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