4-二甲氨基苯甲醛缩4-氨基-4H-1,2,4-三唑的制备、晶体结构及理论计算  

Preparation,Crystal Structure and Theoretical Calculation of 4-Dimethylaminobenzaldehyde-4-amino-4H-1,2,4-triazole

作　　者：董梅[1] 岑培培 李慧[1] 李冰[1] 周惠良[1] 刘翔宇[1,2] 

机构地区：[1]宁夏大学化学化工学院,宁夏银川750021 [2]西北大学化学与材料科学学院,合成与天然功能分子化学教育部重点实验室,陕西西安710069

出　　处：《信阳师范学院学报（自然科学版）》2013年第4期512-515,共4页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：宁夏自然科学基金项目(NZ12118);宁夏大学科学研究基金项目(ZR1104)

摘　　要：以4-氨基-4H-1,2,4-三唑和4-二甲氨基苯甲醛为原料,在乙酸溶液中制备了化合物4-二甲氨基苯甲醛缩4-氨基-4H-1,2,4-三唑并培养出单晶,化学式为C11H13N5,晶体结构由X-ray单晶衍射测定.晶体属单斜晶系,空间群P2(1)/n,晶体学参数:a=10.365 5(16),b=11.158 5(19),c=9.524 8(12),β=90.257 0(10)°,V=1 101.8(3)3,Z=4,D c=1.298,F(000)=456,μ=0.084 mm-1,R1=0.079 0,wR2=0.118 6,可观测衍射点有1183个.采用密度泛函DFT方法对目标化合物进行了计算,对实验结果进行预测和比较,计算了化合物的几何构型和前线轨道,量化计算结果很好地佐证了晶体结构.The title compound 4-Dimethylaminobenzaldehyde-4-amino-4H-1,2,4-triazole has been prepared by 4- amino-4H-1,2,4-triazole and 4-Dimethylaminobenzaldehyde with acetic acid as the catalyst. The chemical formula is Cll HI3N5. The crystal structure was determined by single-crystal X-ray diffraction. The crystal is monoelinie, space group P2（1）/n with a = 10.365 5 （16）, b = 11. 158 5（19）, c = 9.524 8 （12） A,β = 90.257 0 （10）°, V = 1 101.8 （3）A3, Z = 4, Dc = 1.298, F（000） =456,μ=0.084 mm-1, R1 = 0.079 0, wR2 = 0.118 6 for 1183 observed reflections with I 〉 2σ（I）. Theoretical calculation based on density functional theory （DFT） for the title compound is also employed to predict and compare the experimental results, the geometrical structure and frontier or- bital has been computed, and the quantum chemical calculation provides a good testimony for the crystal structure.

关 键 词：合成 4-二甲氨基苯甲醛缩4-氨基-4H-1 2 4-三唑 晶体结构 量子化学 密度泛函法 

分 类 号：O641[理学—物理化学]