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Title:Discovering Novel Gas-phase Nitrogen-heterocycle Formation Pathways With An Ab Initio Nanoreactor
Author(s):Johansen, Sommer L.
Contributor(s):Crabtree, Kyle N.; Wang, Lee-Ping; Oh, Lisa
Abstract:Nitrogen-containing heterocycles pose an intriguing astrochemical mystery. 45 different varieties have been detected on meteorites with non-terrestrial isotopic abundances, but none have been detected in space, despite numerous search attempts. It is unclear if these species are more likely to form through low-temperature gas-phase chemistry, photoprocessing of icy grains, aqueous chemistry in a meteorite parent body, or a combination of processes. Further exploration of this question requires a broader catalog of potential N-heterocycle precursors, particularly for low temperature gas-phase chemistry. Here, results of \textit{ab initio} molecular dynamics simulations of gas-phase N-heterocycle forming reactions will be discussed. These simulations were performed with an \textit{ab initio} nanoreactor, a computational tool developed for chemical reaction discovery. Multiple novel gas-phase N-heterocycle formation pathways have been revealed, and many reactants are similar to known interstellar molecules. These simulations also reinforce previous experimental and theoretical studies which demonstrated that smaller N-heterocycles are potential precursors to larger ones. While these simulations cannot provide direct insight into interstellar chemistry, they have revealed nonintuitive N-heterocycle precursors that warrant further experimental and astronomical study.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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