CAJ | 학술논문

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C11 H13 N5，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 ＝10．3655（16）?， b ＝11．1585（19）?， c ＝9．5248（12）?，β＝90．2570（10）°， V ＝1101．8（3）?3， Z ＝4， Dc ＝1．298， F（000）＝456，μ＝0．084 mm-1， R1＝0．0790， wR2＝0．1186，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．
이4-안기-4H-1，2，4-삼서화4-이갑안기분갑철위원료，재을산용액중제비료화합물4-이갑안기분갑철축4-안기-4H-1，2，4-삼서병배양출단정，화학식위C11 H13 N5，정체결구유X-ray단정연사측정．정체속단사정계，공간군P2（1）/n，정체학삼수：a ＝10．3655（16）?， b ＝11．1585（19）?， c ＝9．5248（12）?，β＝90．2570（10）°， V ＝1101．8（3）?3， Z ＝4， Dc ＝1．298， F（000）＝456，μ＝0．084 mm-1， R1＝0．0790， wR2＝0．1186，가관측연사점유1183개．채용밀도범함DFT방법대목표화합물진행료계산，대실험결과진행예측화비교，계산료화합물적궤하구형화전선궤도，양화계산결과흔호지좌증료정체결구．
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 C11 H13 N5 .The crystal structure was determined by single-crystal X-ray diffraction.The crystal is monoclinic , space group P2(1)/n with 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, 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 .