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7763656 
Journal Article 
Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane 
Qiu, L; Gong, X; Xiao, HeM 
2008 
1 
Huaxue Wuli Xuebao / Chinese Journal of Chemical Physics
ISSN: 1003-7713 
21 
6 
526-534 
English 
WOS:000262144900005 
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. 2008 Chinese Physical Society. 
Density functional theory; Substituent effect; Monocyclic nitramine; Infrared spectrum; Thermodynamic property