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Quantum Chemistry Study on the Structures and Detonation Properties for Nitro Derivatives of Pyrido-dicycloureas
吡啶并环脲硝基衍生物结构和爆轰性能的量子化学研究

查看参考文献17篇

文摘 The molecular geometries, electronic structures, theoretical density and heat of formation of nitro derivatives of pyrido-dicycloureas were obtained by Gaussian 03 program at DFT-B3LYP/6-31G * * level. The values of detonation velocity and detonation pressure were obtained using Kamlet-Jacobs equations. Results show that the compounds 1,3,5,7-tetranitro-5, 7-dihydrodiimidazo[4,5-b:4',5'-e]pyridine-2,6 (1H, 3H)-dione and 8-amino-l ,3,5, 7-tetranitro-5,7-dihydrodiimidazo[4, 5-b: 4', 5'-e]pyridine-2,6(1H,3H)-dione have good detonation properties, but the structures of compounds 1,3,5,7-tetranitro-2,6-dioxo-1,2,3,5,6,7-hexahydrodiimidazo[4,5-b:4',5'-e]pyridine-4-oxide, 1,3,5,7,8-pentanitro-2,6-dioxo-1,2,3,5,6,7-hexahydrodiimidazo[4,5-b:4',5'-e]pyridine-4-oxide and 8-amino-l ,3,5,7-tetranitro-2,6-dioxo-1,2,3,5,6,7-hexahydro diimidazo[4,5-b:4',5'-e] pyridine-4-oxide are unstable. The molecular symmetry, steric hindrance and hydrogen bonds are three main factors affecting their molecular stability.
其他语种文摘 采用GuaSSian03程序,在DFT-B3LYP/6-31G* *水平下得到吡啶并环脲硝基衍生物的分子几何构型、电子结构、理论密度和生成热,采用Kamlet-Jacobs方程计算了爆速和爆压值。结果表明,化合物1,3,5,7-四硝基-5,7-二氢二咪唑[4,5-b:4',5'-e]吡啶-2,6(1H,3H)-二酮和8-氨基-1,3,5,7-四硝基-5,7-二氢二咪唑[4,5-b:4',5'-e]吡啶-2,6(1H,3H)-二酮具有良好的爆轰性能,但化合物1,3,5,7-四硝基-2,6-二氧杂-1,2,3,5,6,7-六氢二咪唑[4,5-b:4',5'-e]吡啶-4-氧化物、1,3,5,7,8-五硝基-2,6-二氧杂-1,2,3,5,6,7-六氢二咪唑[4,5-b:4',5'-e]吡啶-4-氧化物(8)和8-氨基-1,3,5,7-四硝基-2,6-二氧杂-1,2,3,5,6,7-六氢二咪唑[4,5-b:4',5'-e]吡啶-4-氧化物的结构不稳定。分子的对称性、空间位阻和氢键是影响分子稳定性的3个主要因素。
来源 火炸药学报 ,2015,38(6):32-38 【核心库】
DOI 10.14077/j.issn.1007-7812.2015.06.007
关键词 quantum chemistry ; detonation property ; cyclourea nitramine ; pyridine ring ; nitro derivatives
地址

1. School of Environmental and Biological Engineering, Nanjing University of Science and Technology, Nanjing, 210094  

2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094

语种 英文
文献类型 研究性论文
ISSN 1007-7812
学科 化学;武器工业
基金 国家自然科学基金
文献收藏号 CSCD:5608269

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引证文献 1 篇

1 Wang Ke Theoretical Investigation on Structure and Performance of Furazano-[3,4-d]- pyridazine-based Fused-ring Compounds 火炸药学报,2018,41(3):236-242
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