摘要
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。
The molecular geometries,electronic structures,theoretical density and heat of formation of nitro derivatives of pyridodicycloureas 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-1,3,5,7-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-1,3,5,7-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.
出处
《火炸药学报》
EI
CAS
CSCD
北大核心
2015年第6期32-38,共7页
Chinese Journal of Explosives & Propellants
基金
The National Natural Science Foundation of China(No.21102125)
关键词
量子化学
爆轰性能
环脲硝胺
吡啶环
硝基衍生物
quantum chemistry
detonation property
cyclourea nitramine
pyridine ring
nitro derivatives
