Theoretical study on intra-molecule interactions in TKX-50
Chunhai Yang, Xue Li, Ning Zhou, Huilong Dong, Xiuli Hu, Junxun Jin, Tao Huang, Jinhui Wang
Abstract
perpendicular to the N-O bond axis thereof as compared to the reference conformation I. This conformational difference not only makes the weak interaction between the two conformations very different but also forms a quasi-covalent bond in conformation II with much larger bonding energy than other H bonds, thus resulting in conformation II having lower electron energy and more stable geometry. In addition, the order of breaking various H bonds in the combustion decomposition process of TKX-50 is deduced by comparing various H bonds.
Topics & Concepts
Intramolecular forceChemistryCrystallographyMoleculeValence (chemistry)TetrazoleRing (chemistry)Covalent bondComputational chemistryStereochemistryOrganic chemistryEnergetic Materials and CombustionThermal and Kinetic AnalysisCrystallography and molecular interactions