Thermochemistry and Dynamics of Reactive Species: Nitrogen-rich Substituted Heterocycles, and Anionic Components of Ionic Liquids.

摘要

This project combined a variety of experimental and computational approaches to determine thermochemical properties of a number of nitrogen-rich energetic materials. A rapid flow, negative ion molecule flow reactor was employed to obtain gas phase acidities, and negative ion photoelectron spectroscopy provided electron affinities and structural information. The combination of these data with electronic structure calculations provided quantitative C-H bond strengths and site-specific acidities. The focus of these studies was nitrogen-rich five- and six-member heterocycles, azoles and azines. One special focus in this project was the symmetric six-member ring, 1,3,5- triazine. Other types of reactive molecules investigated included peroxy radicals that are important atmospheric oxidizers and potentially signatures of partial combustion. Information similar to that obtained for the heterocycles was obtained for hydroperoxyl, peroxyformyl and peroxyacetyl radicals. All results are documented in open research literature.