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| 4-Amino-3-（p-chlorophenyl）-5-（p-methoxybenzyl）-4H-1,2,4-triazole：X-ray and DFT-calculated Structures | |
| 作者姓名： | SAHIN Onur KANTAR Cihan BEKIRCAN Olcay SASMAZ Selami BUYUKGUNGOR Orhan |
| 作者单位： | [1]Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayzs University, Samsun, Turkey [2]Department of Chemistry, Rize University, Rize, Turkey [3]Karadeniz Teknik University, Macka, Turkey |
| 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 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 |
4-Amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole: X-ray and DFT-calculated Structures |
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| SAHIN Onur,KANTAR Cihan,BEKIRCAN Olcay,SASMAZ Selami,BUYUKGUNGOR Orhan.4-Amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole: X-ray and DFT-calculated Structures[J].Chinese Journal of Structural Chemistry,2011,30(5):731-737. | |
| Authors: | AHN Onur KANTAR Cihan BEKRCAN Olcaye AMAZ Selami BYNGR Orhan |
| Institution: | 1. Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, Samsun, Turkey 2. Department of Chemistry, Rize University, Rize, Turkey 3. Karadeniz Teknik University, Makca, Turkey |
| Abstract: | T The title compound, 4-amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4-triazole I, C<,16>H<,15>CIN<,4>O), 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)°and 80.73(11)° with the phenyl rings.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 R<'4><,4>(20)rings. |
| Keywords: | crystal structure chlorophenyl triazole hydrogen bonds |
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