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Theoretical Study on the Vibrational Spectra,Thermodynamic Properties for Polynitroadamantanes
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    Abstract:

    IR spectra of polynitroadamantenes were obtained by vibrational analysis based on fully optimized molecular geometries and electronic structures obtained at B3LYP/6-31G* level and assigned. Compared the calculating IR spectra with that of experiments known,all the IR obtained in this paper were considered to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics,thermodynaminc properties were evaluated. The relationships of thermodynamic functions with temperature and the number of nitro group were discussed,and it was found that the latter shows a good group additivity rule.

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许晓娟,肖鹤鸣,居学海,等.多硝基金刚烷红外光谱和热力学性质的理论研究[J].含能材料,2005,13(1):40-44.
XU Xiao-juan, XIAO He-ming, JU Xue-hai, et al. Theoretical Study on the Vibrational Spectra, Thermodynamic Properties for Polynitroadamantanes[J]. Chinese Journal of Energetic Materials,2005,13(1):40-44.

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History
  • Received:June 22,2004
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  • Online: November 03,2011
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