摘要
以物质的电子、空间等结构性质为基础,运用Gaussian98和Cerius2程序包对偶极距(Dipole)、最高占据轨道能量(EHOMO)、最低空轨道能量(ELUMO)、分子总能量(E)、旋转键(Rotlbonds)、最弱的R-NO2键长(R-NO2 bond length,R为C或N)、氢键供体(Hbond donor)和中点势(Vmid)8种描述符进行了计算,采用Cerius2程序包中的QSPR方法建立了芳香系炸药密度与8种描述符之间的构效关系式,相关系数R为0.909,30个化合物所构成的训练集和15个化合物所构成的预测集预测密度与实测密度之间的平均误差分别为3.33%和2.94%。
The eight kinds of descriptors were calculated by Gaussian98 and Cerius2 program packages on the basis of structure-properties, such as electron and space of substance. The descriptors include the dipole, the energy of the highest occupied molecular orbital（EHOMO） , the energy of the lowest virtual molecular orbital （ ELUMO ） , molecular total energy （E） , rotable bonds, the bond length of the weakest R-NO2, Hbond donor and midpoint potential（ Vmid ）. The relationships between the densities of aromatic explosives and the eight kinds of descriptors were established by QSPR method in Cerius2 program package, and the correlative coefficient was 0.909. The average errors between the prediced and experimental densities were 3.33 and 2.94 percent in the training set constituted by 30 compounds and the predicting set constituted by 15 compounds separately.
出处
《含能材料》
EI
CAS
CSCD
2007年第6期626-628,655,共4页
Chinese Journal of Energetic Materials
基金
国防科工委火炸药重大专项
关键词
物理化学
芳香炸药
密度
QSPR
physical chemistry
aromatic explosives
density
Quantitative Structure-property Relationships （QSPR）
