Theoretical investigation on MNFeP and its transition metal (Cu/Zn/Co/Ni) perchlorate analogues
Tetrazole metal complexes are of significant importance for the research of primary explosives.In this paper, we studied a novel complexes with the Fe (Ⅱ) metal center mono-(5-nitro-H-tetrazolato-N)triammine iron(Ⅱ) perchlorates (MNFeP) and its perchlorate analogues by quantum chemistry method, including BNCP, bis-(5-nitro-2H-tetrazolato-N2) tetraammine nickel(Ⅲ) perchlorates (BNNP) and mono-(5-nitro-H-tetrazolato-N)triammine copper(Ⅱ)/zinc(Ⅱ) perchlorates (MNCuP/MNZnP).At first, the optimized stable structures of the title complexes were obtained at TPSSTPSS/6-311G (d,p) level, and the electronic structures, heats of formation (HOFs) with simplified atomization scheme and densities with Monte Carlo method aiming to obtain their detonation properties were calculated as well.The results show that as electrons donor the central metal ion makes the electron density around N(2) increase, positive charge decrease and the elongation of bonds.The calculated heats of formation reveal that the synthesis reactions for the studied compounds are exothermie.The electrostatic potential and the value of vD and PD both indicate the title complexes to be high energetic materials.Compared to BNCP, MNFeP and BNNP exhibit high vD and PD, which is agree with the result of above analyzing of electron transfer.The vD and PD of MNCuP and MNZnP are both lower than that of BNCP.Moreover, the analyses of structures, HOFs and electron transfer predict that thermal stabilities of the title compounds decrease in the order: BNCP ≈ BNNP > MNCuP > MNZnP.
primary explosives tetrazole metal complexes stability electron transfer detonation properties
LI Huarong SHU Yuanjie MA Qing JU Xuehai
Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621900,China;Departmen Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang 621900,China Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094,China
国际会议
成都
英文
447-456
2013-09-24（万方平台首次上网日期，不代表论文的发表时间）