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

Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane
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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.
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 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).
关键词 Density functional theory Substituent effect Monocyclic nitramine Infrared spectrum Thermodynamic property 取代基效应 红外光谱 热力学性质 环戊烷 环己烷 化学分析
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