Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane  

作　　者：Ling Qiu Xue-dong Gong He-ming Xiao 

机构地区：[1]Institute for Computation in Molecular and Material Science, School of Chemical Engineering Nanfing University of Science and Technology, Nanjing 210094, China [2]Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Institute of Nuclear Medicine Wuxi 214063, China

出　　处：《Chinese Journal of Chemical Physics》2008年第6期526-534,共9页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10576030 and No.10576016） and the National Basic Research Program of China （No.61337）.

摘　　要：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 contributions of nitroamino groups to thermodynamic properties are in accord with the group additivity.

关 键 词：Density functional theory Substituent effect Monocyclic nitramine Infrared spectrum Thermodynamic property 

分 类 号：O626.13[理学—有机化学] O657.33[理学—化学]