X-ray diffraction examination of the molecular structure of guanazole (3,5-diamino-1h-1,2,4-triazole)

Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

“…1. Table 2 also compares the calculated geometrical parameters with the experimental data determined by using X-rays for 1H-3,5-diamino-1,2,4-triazole crystal [3].…”

“…The molecular structure of this compound has been controversial. From X-ray diffraction structural analysis, Starova et al [3] showed that solid guanazole exists in the 1H-3,5-diamino-1,2,4-triazole form. Karpinska and Dobrowolski [11] studied the tautomeric equilibria of the guanazole molecule using a DFT method at the B3LYP/aug-cc-pVDZ level in vacuum, and the IEF-PCM method in water solution, and found that the 1H-tautomer appeared to be the unique, one stable form in both the gas phase and in water.…”

“…Many authors have studied these compounds and their properties, such as crystal structure [1][2][3][4][5], quantum-chemical calculations on the tautomerism and protonation sites [6][7][8][9][10][11], spectroscopic properties [12][13][14][15][16][17][18][19][20] and thermal decomposition products [21,22]. Guanazole (3,5-diamino-1,2,4-triazole denoted (NH 2 ) 2 TA (Fig.…”

Synthesis, crystal structure, IR-spectral data and some properties of 3,5-diamino-1,2,4-triazolium tetrafluoroborate and hexafluorosilicate

“…The C1 atom is connected to two-N-groups, and C2 one is bound to -N-and-NH-groups. In the structure of molecular guanazole the C1-NH 2 distance is 1.353 Å , and the C2-NH 2 one is 1.376 Å [17]. Such a tendency appears also in LH units: C1-NH 2 bond lengths are 1.341(4) Å in BF 4 À and 1.352(3) Å in SiF 6 2À derivatives respectively, and C2-NH 2 distances are 1.320 Å in both guanazolium salts.…”

Synthesis and Characterization of 3,5‐Diamino‐1,2,4‐triazolium Dinitramide

“…The structure of guanozol (1) was redetermined, since the solution published by G. L. Starova et al [25] (i) has been measured at room temperature and (ii) was published in the non standard space group P2 1 /b . The asymmetric unit is shown in Figure 1.…”