Erlangen 2022 – scientific programme

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MO: Fachverband Molekülphysik

MO 4: Electronic II

MO 4.3: Talk

Tuesday, March 15, 2022, 11:00–11:15, MO-H5

The gas-phase infrared spectra of the 2-methylallyl radical and its high-temperature reaction products — •Tobias Preitschopf¹, Florian Hirsch¹, Alexander Lemmens², Anouk Rijs², and Ingo Fischer¹ — ¹Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg, Deutschland — ²Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7, 6525 ED Nijmegen, The Netherlands

The resonance-stabilized 2-methylallyl radical, 2-MA, is considered as a possible intermediate in the formation of polycyclic aromatic hydrocarbons (PAH) in combustion processes. In this work we report on its contribution to molecular growth in a high-temperature microreactor and provide species- and isomer-selective IR/UV ion dip spectra of the various jet-cooled reaction products, employing free electron laser radiation in the mid-infrared region. Small (aromatic) hydrocarbons such as fulvene, benzene, styrene, or para-xylene, as well as polycyclic molecules, like (methylated) naphthalene, were identified with the aid of ab initio DFT computations. Several reaction products differ by one or more methyl groups, suggesting that molecular growth is dominated by (de)methylation in the reactor.