title: Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.1(3, 11).1 (5, 9)] pentadecane.
abstract: A new polynitro cage compound 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptcyclo [5.5.1.1(3,11).1(5,9)] pentadecane (NNNAHP) was designed in the present work. Its molecular structure was optimized at the B3LYP/6-31 G(d,p) level of density functional theory (DFT) and crystal structure was predicted using the Compass and Dreiding force fields and refined by DFT GGA-RPBE method. The obtained crystal structure of NNNAHP belongs to the P-1 space group and the lattice parameters are a = 9.99 Å, b = 10.78 Å, c = 9.99 Å, α = 90.01°, β = 120.01°, γ = 90.00°, and Z = 2, respectively. Based on the optimized crystal structure, the band gap, density of state, thermodynamic properties, infrared spectrum, strain energy, detonation characteristics, and thermal stability were predicted. Calculation results show that NNNAHP has detonation properties close to those of CL-20 and is a high energy density compound with moderate stability.
authors: School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, People's Republic of China.
authors: Jian-ying
authors: JY
authors: Zhang
authors: Hong-chen
authors: HC
authors: Du
authors: Fang
authors: F
authors: Wang
authors: Xue-dong
authors: XD
authors: Gong
authors: San-jiu
authors: SJ
authors: Ying
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D003460:Crystallization; D003461:Crystallography; D053834:Explosive Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009574:Nitro Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014227:Triazines / Q000737:chemistry*
chemical_list: C574985:2,4,6,8,10,12,13,14,15-nonanitro-2,4,6,8,10,12,13,14,15-nonaazaheptcyclo(5.5.1.1(3,11).1(5,9))pentadecane; D053834:Explosive Agents; D009574:Nitro Compounds; D014227:Triazines