Abstract
The present work concerns a basic issue in molecular science, i.e., constructing a high energy isomer with a given composition. Three compositions of CH3NO2, CH4N2O2, and CH3NO3 are adopted to construct various isomers with the internal energy calculated and compared to ascertain its dependence on the linking order of atoms. Thereby, a simple rule for constructing high energy CHNO isomers is summarized. The separation of reducing C/H atoms and oxidizing O atoms by N atoms as well as the direct linkage of C-C, C-H, and O-O, benefits for high energy; on the other hand, the O-O linkage leads to low molecular stability, and thus the separation of double O atoms by a N atom is necessary to build a stable energetic molecule. The direct linkage of C-O and O-H significantly weakens or diminishes the activity of related atoms, and the O atoms can thus be called died O atoms. This rule is expected to promote the screening of high energy molecules in the fields of fuels and energetic materials.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call