An experimental and DFT computational study on 4-(3-(1H-imidazol-1-yl)propyl)-5-methyl-2H-1,2,4-triazol-3(4H)-one monohydrate

Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

“…The theoretical value for this angle is -67.0527°and the error between experimental and theoretical value is 25.5927°. The theoretical value (Table 6) found for the O3-C1-C2-C4 angle is close to the experimental value with deviations larger than in the literature [41,42].…”

“…The MEP is suited best for identifying sites for intra-and intermolecular interactions [41,43]. When an intra-or intermolecular interaction takes place, the electrostatic potential of the negative atom becomes less negative and the positive region on the other atom becomes less positive [41][42][43][44].…”

“…When an intra-or intermolecular interaction takes place, the electrostatic potential of the negative atom becomes less negative and the positive region on the other atom becomes less positive [41][42][43][44]. We used the values of MEP that correspond to the surface as determined from points with electronic density, q = 0.0004 au.…”

FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione

“…Bekircan and Bektas [33] observed that the characteristic C@N absorption bands appeared at 1597 cm À1 for some 1,2,4-triazole derivatives. The C@N stretching modes were reported at 1535-1666 cm À1 [34], 1592 cm À1 as experimentally and at 1584 cm À1 theoretically [35]. In the present study peak at 1570 cm À1 in FT-IR spectrum is identified as the C@N stretching mode of 1,2,4-triazole ring which matches well with the calculated wavenumber at 1576 cm À1 .…”

Spectroscopy studies, X-ray diffraction and DFT, HF calculations of 4-allyl-5-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3(4H)-one

“…The literature concerning the 1,2,4-triazole is rich and the papers published cover such subjects as crystal structure determination [16][17][18], ab initio and DFT calculations on the tautomerism and protonation sites [19][20][21], vibrational characteristics and photochemical transformations [22][23][24][25] and thermal decomposition products [26,27]. Many reports have appeared on the synthesis and characterization of novel triazole containing organic [28,29] or metal coordination compounds [30,31] including spin-crossover materials [32,33].…”