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

• 作 者: SAHIN Onur KANTAR Cihan BEKIRC
• 机 构: DepartmentofPhysics,DepartmentofChemistry,KaradenizTeknikUniversity
• 出 处: 结构化学
• 发表日期: 2011年5期
• 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 crystal structure chlorophenyl triazole
• 基金项目: The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayas University, Turkey, for the use of the Stoe IPDSII diffraetometer （purchased under grant No. F279 of the University Research Fun

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 densit