Theoretical Studies on the Infrared Vibrational Spectra ,Thermodynamic Properties and Nuclear Magnetic Resonance Spectra

Based on the optimized molecular geometries at the DFT-B3LYP/6-31G* level, IR spectra, thermodynamic functions, as well as 13C and H NMR chemical shifts, were obtained and discussed for polynitro-1,3-bishomo-pentaprismanes(PNBPP).The comparison of the calculated IR frequencies and NMR chemical shifts showed considerable agreements with the available experimental results.IR regions.13C and 1H NMR chemical shifts Of PNBPP were assigned. The relationships of the thermodynamic functions with temperature and the number of nitro groups were discussed,and it was found that the latter showed a good group additivity rule.These calculated data and discussions would be helpful for the further study of PNBPP.

作 者： QIU,Limei GONG,Xuedong WANG,Guixiang ZHENG,Jian XIAO,Heming   作者單位： QIU,Limei(Department of Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China;The 42nd Institute of the Fourth Academy of China Aerospace Science and Technology Corporation,Xiangfan,Hubei441003,China)

GONG,Xuedong,WANG,Guixiang(Department of Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China)

ZHENG,Jian(The 42nd Institute of the Fourth Academy of China Aerospace Science and Technology Corporation,Xiangfan,Hubei441003,China)

XIAO,Heming(Departmentof Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China) 

刊 名： 中國化學（英文版）  SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY  年，卷(期)： 2009 27(3)  分類號： O6  關鍵詞： polynitro-1,3-bishomopentaprismane,density functional theory,IR spectra,thermodynamic property,NMR chemical shift  

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