𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5-Dipicryl-1,3,4-oxadiazole with –NO2, –NH2, –OH and –CH3 Groups

✍ Scribed by Guixiang Wang; Xuedong Gong; Yan Liu; Xiaojuan Xu; Heming Xiao


Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
414 KB
Volume
28
Category
Article
ISSN
0256-7660

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


A Theoretical Study on the Vibrational S
✍ Guixiang Wang; Xuedong Gong; Yan Liu; Hongchen Du; Xiaojuan Xu; Heming Xiao 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 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