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采用溶剂热法合成了2-氨基-3H-吩噁嗪-3-酮,并通过红外光谱、元素分析、x射线单晶衍射进行了结构表征。结构解析表明,该晶体属于单斜晶系,P2_1/c空间群,晶胞参数为a=1.29322(10)nm,b=0.50832(4)nm,c=1.47609(11)nm,β=99.323(1)°,V=957.52(13) A~3,Z=4,Dc=1.472 Mg/m~3,F(000)=440,μ=0.10 mm~(-1),Mr=212.20,最终偏差因子(对I>2σ(I)的衍射点)R_1[F~2>2σ(F~2)]=0.037,wR_2(F~2)=0.097(对全部衍射点),权重方案w~(-1)=1/[σ~2(Fo~2)+(0.0402P)~2+0.2667P],P=(Fo~2+2Fc~2)/3。该化合物分子由3个共轭环形成几乎共平面的结构。应用密度泛函理论DFT方法,结合6-31*基组优化了几何构型,通过同一水平的振荡分析和单点能分析得出热力学参数、净电荷分布和原子轨道对分子轨道的贡献。
The 2-amino-3H-phenoxazin-3-one was synthesized by solvothermal method and characterized by IR, elemental analysis and single crystal X-ray diffraction. The structural analysis shows that the crystal belongs to the monoclinic space group P2_1 / c with lattice parameters a = 1.29322 (10) nm, b = 0.50832 (4) nm, c = 1.47609 (11) nm and β = 99.323 1) °, V = 957.52 (13) A~3, Z = 4, Dc = 1.472 Mg / m~3, F (000) = 440, μ = 0.10 mm -1, Mr = 212.20, final deviation (F ~ 2) = 0.037, wR_2 (F ~ 2) = 0.097 (for all the diffraction points), the weighting scheme w ~ (- 1) = 1 / [σ ~ 2 (Fo ~ 2) + (0.0402P) ~ 2 + 0.2667P], P = (Fo ~ 2 + 2Fc ~ 2) / 3. The compound molecule forms an almost coplanar structure from three conjugated rings. The density functional theory (DFT) method and the 6-31 * basis set are used to optimize the geometrical configuration. The thermodynamic parameters, the net charge distribution and the contribution of atomic orbitals to the molecular orbitals are obtained by the same level of oscillatory analysis and single point energy analysis.