[1]徐逸敏①,高贫②,王桂香①.金刚烷衍生物的晶体密度预测方法筛选[J].爆破器材,2021,50(04):8-12.[doi:10.3969/j.issn.1001-8352.2021.04.002]
　XU Yimin,GAO Pin,WANG Guixiang.Screening of Crystal Density Prediction Methods for Adamantine Derivatives[J].EXPLOSIVE MATERIALS,2021,50(04):8-12.[doi:10.3969/j.issn.1001-8352.2021.04.002]
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金刚烷衍生物的晶体密度预测方法筛选()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
50
期数:
2021年04
页码:
8-12
栏目:
基础理论
出版日期:
2021-07-07

文章信息/Info

Title:
Screening of Crystal Density Prediction Methods for Adamantine Derivatives
文章编号:
5553
作者:
徐逸敏①; 高贫②; 王桂香①
①南京理工大学化学与化工学院 (江苏南京，210094)
②国家民用爆破器材质量监督检验中心 (江苏南京，210094)
Author(s):
XU Yimin①;  GAO Pin②;  WANG Guixiang①
① School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology (Jiangsu Nanjing, 210094)
② China National Quality Supervision Testing Center for Industrial Explosive Materials (Jiangsu Nanjing, 210094)
关键词:
金刚烷衍生物; 晶体密度预测; 密度泛函理论
Keywords:
adamantane derivatives;  crystal density prediction;  density functional theory
分类号:
TQ560.7
DOI:
10.3969/j.issn.1001-8352.2021.04.002
文献标志码:
A
摘要:
金刚烷类化合物稳定性高、密度大，是高能量密度化合物（HEDC）的理想目标物。采用密度泛函理论（B3LYP、M06-2X和B3PW91）结合5种基组（6-31G、6-31G*、6-31G**、6-311G*和6-31+G**），对15种已知实验密度ρe的金刚烷类化合物进行研究，以探寻适用于预测新型金刚烷类化合物晶体密度的方法。通过Monte-Carlo统计方法求得分子平均摩尔体积V，得到理论密度ρc，并与ρe相比较发现:3种密度泛函理论方法结合5种基组的平均绝对偏差均较小（0.04～0.07 g/cm3）;且ρc与ρe存在良好的线性关系,相关系数均大于0.98，标准偏差均小于0.05。建议使用M06-2X/6-31G*方法快速、准确地预测金刚烷类化合物的晶体密度。
Abstract:
Adamantine compounds are good targets for high energy density compounds (HEDC) due to their high stability and density. Three density functional theory methods (B3LYP, M06-2X and B3PW91) and five basis sets (6-31G, 6-31G*, 6-31G**, 6-311G* and 6-31+G**) were used to study 15 adamantine compounds which have experimental densities ρe, in order to find a suitable method to predict the crystal density of new adamantine compounds. Monte-Carlo statistical method was used to obtain the molecular molar volumes V?and theoretical densities ρc are obtained. Compared with ρe, it is found that the average absolute deviations of the three methods with five basis sets are small (0.04-0.07 g/cm3). Good linear relationships between ρc and ρe were found with the correlation coefficients being all larger than 0.98 and the standard deviations being all less than 0.05. M06-2X/6-31G*, a fast and accurate method, is recommended for predicting the crystal densities of adamantine compounds.

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备注/Memo

备注/Memo:
收稿日期：2020-12-14
第一作者：徐逸敏（1996－）,男，硕士，主要从事有机含能化合物的理论研究。E-mail:1476424181@qq.com
通信作者：王桂香（1978－），女，副教授，主要从事含能材料的理论计算研究。E-mail: wanggx1028@163.com
更新日期/Last Update: 2021-07-07