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A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE –CN, –NC, –NNO 2 and –ONO 2 DERIVATIVES OF HNS

✍ Scribed by WANG, GUI-XIANG; GONG, XUE-DONG; LIU, YAN; XIAO, HE-MING


Book ID
120668387
Publisher
World Scientific Publishing Company
Year
2013
Tongue
English
Weight
287 KB
Volume
12
Category
Article
ISSN
0219-6336

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## 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