摘要
采取密度泛函理论(DFT)的B3LYP方法和6-311G**基组,计算研究了AK2、M1-M5、STAB-1类新型安定剂以及常用的芳香胺类安定剂的性质。包括邻硝基二苯胺(2-NDPA)、二苯胺(DPA)、二甲基二苯基脲(C2)、二乙基二苯基脲(EC)、N-(2-甲氧基乙基)对硝基苯胺(MENA)等19种硝酸酯类固体推进剂常用的安定剂。计算安定剂的酸碱性,比较亲核能力的强弱;计算安定剂的离解能(2.68~4.85 eV),比较其分子的稳定性;计算安定剂的最小键级(WBI)和核化学位移(NICS)(32.80~49.89),讨论其芳香性大小;计算电子亲和能(0.067~0.839 eV)和间隙能(3.286~5.891 eV),分析其吸引电子的能力。计算结果可为选择性能优良的安定剂提供理论基础。
Density functional theory(DFT)B3LYP method and 6-311G basis set were employed to study 19 kinds of stabilizers in nitrate solid propellant,including newly developed AK2,M1-M5,STAB-1,and normal aromatic amine stabilizers,such as o-nitrodiphenylamine(2-NDPA),diphenylamine(DPA),dimethyldiphenyl urea(C2),diethyl diphenyl urea(EC),and N-(2-methoxyethyl)p-nitroaniline(MENA).Calculations were conducted in acidity and basicity,dissociation energy(2.68-4.85 eV),Wiberg bond indexes(WBI)and nucleus-independent chemical shift(NICS)(32.80-49.89),and electron affinity(0.067-0.839 eV)and energy gap(3.286-5.891 eV)to verify stabilizers nucleophilicity,molecular stability,aromaticity and the ability to attract electrons,respectively.Based on results above,the stabilizer with the best ability can be proposed.
作者
曾秀琳
王欢
张常山
居学海
ZENG Xiulin;WANG Huan;ZHANG Changshan;JU Xuehai(School of Chemical and Materials Engineering,Huainan Normal University,Anhui Huainan,232038;School of Chemical Engineering,Nanjing University of Science and Technology,Jiangsu Nanjing,210094)
出处
《爆破器材》
CAS
北大核心
2020年第4期1-5,共5页
Explosive Materials
基金
江苏省普通高校研究生科研创新计划(150214)
南京理工大学化工学院博士/博士后创新培育专项。
关键词
固体推进剂
安定剂
密度泛函理论
离解能
solid propellant
stabilizer
density functional theory(DFT)
dissociation energy
