吡啶并环脲硝基衍生物结构和爆轰性能的量子化学研究（英文）  

Quantum Chemistry Study on the Structures and Detonation Properties for Nitro Derivatives of Pyrido-dicycloureas

作　　者：马丛明[1] 侯可辉[2] 刘祖亮[2] 姚其正[2,3] 

机构地区：[1]南京理工大学环境与生物工程学院,江苏南京210094 [2]南京理工大学化工学院,江苏南京210094 [3]中国药科大学药学院,江苏南京210009

出　　处：《火炸药学报》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)

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.

关 键 词：量子化学 爆轰性能 环脲硝胺 吡啶环 硝基衍生物 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]