STABILIZATION OF ACYCLIC N4 BY CHAIN-TERMINAL BONDING GROUPS

摘要

Complex nitrogen molecules have been the subject of much research study for their potential as high-energy materials. However, many such molecules are insufficiently stable to serve in energetic applications. For example, the open-chain molecule N4 dissociates into a pair of N2 molecules with essentially a zero barrier. In the current study, theoretical calculations are carried out on N4 chains that have been modified by chain-terminal CH2 bonding groups. Halogen substitutions are also calculated to determine their impact on stability. Moller-Plesset (MP2) theory is used for geometry optimizations and transition state searches. Stability trends are calculated and discussed.