Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane |
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| Authors: | Ling Qi Xue-dong Gong and He-ming Xiao |
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| Institution: | 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,;Institute for Computation in Molecular and Material Science, School of Chemical Engineering,
Nanjing University of Science and Technology, Nanjing 210094, China;Institute for Computation in Molecular and Material Science, School of Chemical Engineering,
Nanjing University of Science and Technology, Nanjing 210094, China |
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| 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. |
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| Keywords: | Density functional theory Substituent effect Monocyclic nitramine Infrared spectrum Thermodynamic property |
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