Theoretical Studies on the Infrared Vibrational Spectra, Thermodynamic Properties and Nuclear Magnetic Resonance Spectra for Polynitro‐1,3‐bishomopentaprismanes

Abstract

AbstractBased on the optimized molecular geometries at the DFT‐B3LYP/6‐31G∗︁ level, IR spectra, thermodynamic functions, as well as 13C and 1H 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.