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

✍ Scribed by Limei QIU; Xuedong GONG; Guixiang WANG; Jian ZHENG; Heming XIAO

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
197 KB
Volume
27
Category
Article
ISSN
0256-7660

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✍ Guixiang Wang; Xuedong Gong; Yan Liu; Hongchen Du; Xiaojuan Xu; Heming Xiao πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 410 KB πŸ‘ 1 views

## Abstract The derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G^\*^ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the cal