Ling Qi, Xue-dong Gong, He-ming Xiao. Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 526-534. doi: 10.1088/1674-0068/21/06/526-534
Citation: Ling Qi, Xue-dong Gong, He-ming Xiao. Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 526-534. doi: 10.1088/1674-0068/21/06/526-534

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

doi: 10.1088/1674-0068/21/06/526-534
Funds:  This work was supported by the National Natural Science Foundation of China (No.10576030 andNo.10576016) and the National Basic Research Program of China (No.61337).
  • Received Date: 2008-08-29
  • 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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Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane

doi: 10.1088/1674-0068/21/06/526-534
Funds:  This work was supported by the National Natural Science Foundation of China (No.10576030 andNo.10576016) and the National Basic Research Program of China (No.61337).

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.

Ling Qi, Xue-dong Gong, He-ming Xiao. Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 526-534. doi: 10.1088/1674-0068/21/06/526-534
Citation: Ling Qi, Xue-dong Gong, He-ming Xiao. Substituent Effect on Infrared Spectra and Thermodynamic Properties of Polynitroamino Substituted Cyclopentane and Cyclohexane[J]. Chinese Journal of Chemical Physics , 2008, 21(6): 526-534. doi: 10.1088/1674-0068/21/06/526-534

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