Investigation of the structure and properties of ammeline, melamine, and 2,4-diamino-1,3,5-triazine by ab initio calculations
โ Scribed by Wang, Yin; Pittman, C. U.; Saebo, Svein
- Book ID
- 125961453
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 655 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0022-3263
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๐ SIMILAR VOLUMES
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
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The 3,5-diamino-1,2,4\_dithiazolium salts DADTX [X = Cl dHrO), Br, I, ClO,, Nor, fSO,(H,O)] have been prepared and their i.r. spectra investigated in relation to that of dithiobiuret and to the molecular structure of the thiouret hydrohalides. In the DADTX salts the dithiobiuret v(NH& and 6(NHz) ban