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Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane
Ling Qi,Xue-dong Gong,He-ming Xiao*
Author NameAffiliationE-mail
Ling Qi Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Institute of Nuclear Medicine,  
Xue-dong Gong Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
He-ming Xiao* Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China xiao@mail.njust.edu.cn 
Abstract:
Density functional theory method was employed to study the effect of the nitroamino group as a substituent in cyclopentane and cyclohexane, which usually construct polycyclic or caged nitramines. Based on the optimized molecular structures of two groups of monocyclic nitramines at the B3LYP/6-31G** level, the infrared (IR) spectra were obtained and assigned by harmonic vibrational analysis. The calculated results agree reasonably with the available experimental data. According to the principles of statistic thermodynamics, thermodynamic properties were derived from the IR spectra, which were linearly correlated with the number of nitroamino groups as well as the temperature. The.
Key words:  Density functional theory, Substituent effect, Monocyclic nitramine, Infrared spectrum, Thermodynamic property
FundProject:
Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane
邱玲,贡雪东,肖鹤鸣*
摘要:
运用密度泛函理论方法计算并研究了多硝基氮杂取代环戊烷和环己烷中的取代基效应. 基于B3LYP/6-31G**水平优化的分子结构,通过简谐振动分析,求得两类单环硝胺的红外光谱并作归属,发现理论计算值与已有实验值吻合较好. 基于统计热力学原理,求得它们的热力学性质,探讨了热力学性质与温度和取代基数目之间的关系. 结果表明,热力学性质与温度变化和取代基数目之间均很好地线性相关,同时取代基数目对热力学性质的变化具有基团加和性
关键词:  密度泛函理论,取代基效应,单环硝胺,红外光谱,热力学性质
DOI:10.1088/1674-0068/21/06/526-534
分类号: