Molecular Weight Growth in the Gas-Phase Reactions of Dehydroanilinium Radical Cations with Propene.
Patrick D Kelly, Cameron C Bright, Stephen J Blanksby, Gabriel da Silva, Adam J Trevitt
The Journal of Physical Chemistry A | American Chemical Society | Published : 2019
Protonated aniline-one of the simplest nitrogen-bearing aromatic molecules-is speculated to be present within Titan's atmosphere, where it could play a role in molecular weight growth chemistry. To investigate this possibility, this paper examines the reactions of propene with distonic radical cations derived from protonated aniline. The reaction kinetics, products, and branching ratios of these distonic radical cations (i.e., 2-, 3-, and 4-dehydroanilinium radical cations) are measured in the gas phase using ion-trap mass spectrometry, and calculations (M06-2X/6-31G(2df,p) and G3X-K) are used to rationalize the results. The reaction efficiencies for the 2-, 3-, and 4-dehydroanilinium radica..View full abstract
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Awarded by Australian Research Council
The authors are grateful for the financial support of the Australian Research Council through the Discovery programs: DP170101596 and DP140101237 to A.J.T., G.d.S., and S.J.B. and FT130101304 to G.d.S. The authors also acknowledge the generous allocation of computing resources by the NCI National Facility (Canberra, Australia) under the Merit Allocation Scheme. P.D.K. and C.C.B. each acknowledge receipt of an Australian Government Research Training Program Scholarship. We thank Dr. M. Prendergast (UOW) for assistance in the early stages of this study.