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Ab Initio Investigation of the Fragmentation of 5,5-Diamino-Substituted 1,4,2-Oxathiazoles

✍ Scribed by O’Reilly, Robert J.; Radom, Leo

Book ID
125975763
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
493 KB
Volume
11
Category
Article
ISSN
1523-7060

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✍ Jing Shang; Jianguo Zhang; Tonglai Zhang; Yuanjie Shu; Shaowen Zhang; Huisheng H 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 120 KB

Density functional method was applied to study 1,5-diamino-1,2,3,4-tetrazole (DAT, CH 4 N 6 ) in both gaseous and bulk states. The banding and electronic structures of crystalline have been investigated at DFT-B3LYP/ 6-311G\*\* level of theory. Relaxed crystal structure compares well with experiment