Discovering Novel Gas-phase Nitrogen-heterocycle Formation Pathways With An Ab Initio Nanoreactor

Johansen, Sommer L.

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https://hdl.handle.net/2142/111038 Copy

Description

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

Issue Date

2021-06-25

Keyword(s)

Astronomy

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111038

DOI

10.15278/isms.2021.FC06

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