Configuration and Stability of 1,1‐Diamino‐2,2‐dinitroethylene (FOX‐7) Embedded in Graphene

Bulletin of the Korean Chemical Society

Yan‐¹  qun Wang² 

[1] College of Chemistry and Environmental Engineering Yangtze University Jingzhou 434023 China;School of Chemical Engineering Nanjing University of Science and Technology Nanjing 210094 China

关键词: Density functional theory;    FOX‐;    7;    Graphene;    Intermolecular H‐;    bonding;    Stabilization energy;   

DOI  :  10.1002/bkcs.10905

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The configuration and stability of 1,1‐diamino‐2,2‐dinitroethylene (FOX‐7) embedded in graphene were studied using density functional theory with all‐electron double numerical polarized basis sets. The results suggested that graphene had a greater impact on the planarity of FOX‐7 molecules than did H‐bonding. Under the synergistic effect of graphene and H‐bonding, the geometry of H‐bonded FOX‐7 embedded in graphene was flatter than that of FOX‐7 without H‐bonds, which facilitated π–π stacking, as well as the stability of FOX‐7 in graphene. The conjugated structure of FOX‐7 contributed to its stability between layers of graphene. When the conjugated structure in FOX‐7 was completely disrupted, the stabilization energy decreased by 48.6%. This theoretical work is useful for gaining new insights into the microscopic interaction of energetic molecules with graphene, and it will provide theoretical guidance for the encapsulation and storage of energetic materials.

【 授权许可】

Unknown