## 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
A Comprehensive Theoretical Study on the Reactions of Sc+ with CnH2n+2 (n=1–3): Structure, Mechanism, and Potential-Energy Surface
✍ Scribed by Dongju Zhang; Chengbu Liu; Siwei Bi; Shiling Yuan
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 589 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0947-6539
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