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Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for Nitro Derivatives of Benzene and Anilines

✍ Scribed by Gui-Xiang WANG; Xue-Dong GONG; He-Ming XIAO


Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
144 KB
Volume
26
Category
Article
ISSN
0256-7660

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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