[1]ZHANG Wenjing①,XUE Chuang①,WANG Guixiang①,等.Theoretical Prediction of Infrared Spectra and Thermodynamic Properties of Glyceryl Nitrates[J].爆破器材,2018,47(06):21-26.[doi:10.3969/j.issn.1001-8352.2018.06.004]
　,,et al.甘油硝酸酯类化合物红外光谱和热力学性质的理论研究[J].EXPLOSIVE MATERIALS,2018,47(06):21-26.[doi:10.3969/j.issn.1001-8352.2018.06.004]
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Theoretical Prediction of Infrared Spectra and Thermodynamic Properties of Glyceryl Nitrates()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
47
期数:
2018年06
页码:
21-26
栏目:
基础理论
出版日期:
2018-11-27

文章信息/Info

Title:
甘油硝酸酯类化合物红外光谱和热力学性质的理论研究
文章编号:
5273
作者:
ZHANG Wenjing①;  XUE Chuang①;  WANG Guixiang①;  GAO Pin②
①School of Chemical Engineering，Nanjing University of Science and Technology(Jiangsu Nanjing,210094)
②National Quality Supervision and Inspection Center for Industrial Explosive Materials(Jiangsu Nanjing,210094)
Author(s):
张文静①; 薛闯①; 王桂香①; 高贫②
①南京理工大学化工学院 (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)
关键词:
glyceryl nitrates;  IR spectra;  thermodynamic properties;  density functional theory
Keywords:
甘油硝酸酯; 红外光谱; 热力学性质; 密度泛函理论
分类号:
TQ560.71;O64
DOI:
10.3969/j.issn.1001-8352.2018.06.004
文献标志码:
A
摘要:
Glyceryl nitrates are one type of compounds with wide applications in military, medicine, etc. In this study, 6 glyceryl nitrates including NG, DGTN, DGPN, DGHN, TriGPN, and TetraGHN were investigated at the B3LYP/6-31G* level of density functional theory. The infrared spectra were obtained and assigned. The frequencies scaled by a factor of 0.96 were then used to calculate the thermodynamic properties based on the principle of statistic thermodynamics. The thermodynamic properties are correlated with the number of —ONO2 and —CH2—O—CH2—CH(ONO2)— groups in a linear manner, obviously showing a good group additivity character.
Abstract:
甘油硝酸酯类化合物广泛应用在军事、医学等方面。用密度泛函理论方法，在B3LYP/6-31G*水平下，对NG、DGTN、DGPN、DGHN、TriGPN和TetraGHN 6种甘油硝酸酯类化合物进行了研究，获得它们的红外光谱并作归属。对谐振频率以0.96进行标度，基于统计热力学原理，计算了它们的热力学性质。热力学性质与硝酸酯基和—CH2—O—CH2—CH(ONO2)—基之间具有线性关系，表现出很好的基团加和性。

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备注/Memo

备注/Memo:
收稿日期：2018-06-26
基金项目：国家自然科学基金（21403110）
作者简介：张文静（1993－），女，硕士研究生，主要从事有机含能化合物的理论研究。E-mail:523538001@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: 2018-11-26