PM3 semiempirical study and its comparison with X-ray crystal structure of 2-methyl-4-(4-methoxyphenylazo)phenol |
| |
Authors: | Nazan Ocak İskeleli Hasan Karabıyık Çiğdem Albayrak Hande Petek Erbil Ağar |
| |
Institution: | (1) Department of Science Education, Ondokuz Mayıs University, 57000 Sinop, Turkey;(2) Department of Physics, Dokuz Eylül University, 35160 Buca, İzmir, Turkey;(3) Department of Chemistry, Ondokuz Mayıs University, 55139 Samsun, Turkey;(4) Department of Physics, Ondokuz Mayıs University, 55139 Samsun, Turkey |
| |
Abstract: | The crystal and molecular structure of 2-methyl-4-(4-methoxyphenylazo)phenol have been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic space group P21/c with a=9.7763(8) Å, b=11.3966(8) Å, c=11.9531(8) Å and β=108.752(6)°. In addition to the molecular geometry from X-ray experiment, its optimized molecular structure has been obtained with the aid of PM3 semiempirical quantum mechanical method, and then the corresponding geometric parameters were compared with those of X-ray crystallography. To determine conformational flexibility and crystal packing effects on the molecules, molecular energy profile of the title compound was obtained with respect to two selected degrees of torsional freedom, which were varied from ?180° to +180° in steps of 10°. Crystal structure of the title compound is a fibroid structure constructed by C–H···O and O–H···N type intermolecular hydrogen bonds. The most favorable conformer of the title compound has been determined by the crystal packing effects and there is no steric hindrance during rotation around the selected torsion angles. |
| |
Keywords: | Azo compound PM3 Crystal structure Fibroid structure Hydrogen bond |
本文献已被 SpringerLink 等数据库收录! |
|