火炸药学报Issue(6)：32-38,7.DOI:10.14077/j.issn.1007-7812.2015.06.007
吡啶并环脲硝基衍生物结构和爆轰性能的量子化学研究
Quantum Chemistry Study on the Structures and Detonation Properties for Nitro Derivatives of Pyrido-dicycloureas
摘要
Abstract
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 detona-tion 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-hexahydrodiimi-dazo[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Key words
quantum chemistry/detonation property/cyclourea nitramine/pyridine ring/nitro derivatives分类
军事科技引用本文复制引用
马丛明,侯可辉,刘祖亮,姚其正..吡啶并环脲硝基衍生物结构和爆轰性能的量子化学研究[J].火炸药学报,2015,(6):32-38,7.基金项目
Project supportedThe National Natural Science Foundation of China （）
