J. Appl. Cryst.の発刊に際して

The triazole compound 4-(3-(1H-imidazol-1-yl)propyl)-5-methyl-2H-1,2,4-triazol-3(4H)-one monohydrate has been synthesised and characterised by 1H-NMR, 13C-NMR, IR, and X-ray single-crystal determination. The compound crystallizes in the triclinic space group with a = 9.0366(7) A, b = 11.5690(8) A, c = 12.0571(9) A, α = 110.733(6)°, β = 94.172(6)°, γ = 98.085(6)° and Z = 4. In addition to the molecular geometry from X-ray determination, the molecular geometry, vibrational frequencies and gauge, including atomic orbital (GIAO) 1H- and 13C-NMR chemical shift values of the title compound in the ground state, were calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimised geometries can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The energetic behaviour of the title compound in solvent media was examined using the B3LYP method with...

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

DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

Synthesis, spectroscopic characterization, DFT studies and antifungal activity of (E)-4-amino-5-[N'-(2-nitro-benzylidene)-hydrazino]-2,4-dihydro-[1,2,4]triazole-3-thione

Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate.

All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3) A. The dihedral angle between the aromatic rings is 1.66 (6)°. The mol­ecule adopts the enol–imine tautomeric form with an intra­molecular hydrogen-bonding inter­action between the Schiff base N atom and the hydr­oxy group. In the crystal, inter­molecular N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.

https://journals.iucr.org/e/issues/2009/12/00/bt5118/bt5118.pdf

Gülşah Gül

Papers

4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

Molecular dynamics modeling of polystyrene functionalized carbon nanotubes

Gülşah Gül

Papers

4-(2,3-Dihydroxybenzyl­ideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one

Molecular dynamics modeling of polystyrene functionalized carbon nanotubes

4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one