4-Amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole:X-ray and DFT-calculated Structures

查看全文 作　　者：SAHIN [1]Onur;KANTAR [2]Cihan;BEKIRCAN [2]Olcay;SASMAZ [3]Selami;BüYüKGüNGR [1]Orhan 机构地区：[1]Department of Physics,Faculty of Arts and Sciences,Ondokuz Mayls University;[2]Department of Chemistry,Rize University;[3]Karadeniz Teknik University 出　　处：《Chinese Journal of Structural Chemistry》索引2011年第30卷第5期,共7页 基　　金：the Faculty of Arts and Sciences, Ondokuz Mayls University, Turkey, for the use of the Stoe IPDSII diffractometer (purchased under grant No. F279 of the University Research Fund) 摘　　要：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. 关 键 词：X射线衍射技术 氨基酸 氯苯基 甲氧基 DFT 三唑 计算结构 密度泛函理论