A Theoretical Study on the Vibrational S
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Guixiang Wang; Xuedong Gong; Yan Liu; Hongchen Du; Xiaojuan Xu; Heming Xiao
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Article
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2010
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John Wiley and Sons
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English
⚖ 410 KB
👁 2 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