A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of HNS
β Scribed by Guixiang WANG; Chunhong SHI; Xuedong GONG; Heming XIAO
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 266 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0256-7660
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## Abstract The derivatives of 2,5βdipicrylβ1,3,4βoxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFTβB3LYP/6β31G^\*^ level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the cal
Experimental and theoretical studies of the title molecule were carried out to analyse its preferential conformation according to the usual energetic criteria and also examine its IR and Raman spectra. Molecular orbital calculations were performed via the semiempirical AM1 and PM3 methods and ab ini