| 5 | 4-Amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole:X-ray and DFT-calculated Structures显示文摘The title compound, 4-amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4- triazole I , C16H15ClN4O), has been determined using X-ray diffraction techniques and the molecular structure has also been optimized at the B3LYP/6-31 G(d, p) level using density functional theory (DFT). The triazole ring exhibits dihedral angles of 41.61(15)o and 80.73(11)o with the phenyl rings. The molecules are linked principally by N–H…N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming C(5) chains which are further linked to give a two-dimensional network of molecules. The N–H…N hydrogen bonding is supported by C–H…N hydrogen bond and C–H…π interaction. Intermolecular N–H…N and C–H…N hydrogen bonds produce R22(9), R44(10) and R44(20) rings. | SAHIN Onur KANTAR Cihan BEKIRCAN Olcay SASMAZ Selami BüYüKGüNGR Orhan | 2011 | Chinese Journal of Structural Chemistry2011，30，5： | 0 |
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