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以水热法制备了标题化合物(C10H8N2).2(H2O)单晶并用X射线单晶衍射仪测定了晶体结构,该晶体属于单斜晶系,C2空间群,晶胞参数为a=1.58589(16)nm,b=0.37770(4)nm,c=0.920210(11)nm,α=90.00°,β=114.0500(10)°,γ=90.00°,V=0.50335(7)nm3;最终偏差因子R1=0.0525,wR2=0.1311[对I>2θ(I)的衍射点]和R1=0.0661,wR2=0.1404[对所有衍射点]。化合物分子与水分子间由弱的O-H…N和O-H…O氢键作用形成了一维线形结构,该对称结构中两个吡啶环平面之间的夹角为40.7o。依据晶体结构数据使用G03程序对化合物进行了量子化学计算,探讨了化合物的分子优化结构、前线轨道、电荷分布、成键特征和稳定性。计算得到的分子键长、键角和X射线衍射的晶体结构数据基本符合,其差值证实晶体分子间氢键的存在。
The title compound (C10H8N2) .2 (H2O) single crystal was prepared by hydrothermal method and its crystal structure was determined by X-ray single crystal diffractometry. The crystal belongs to the monoclinic system with C2 space group. The unit cell parameters are a = 1.58589 16.00 nm, b = 0.37770 (4) nm, c = 0.920210 (11) nm, α = 90.00 °, β = 114.0500 (10) °, γ = 90.00 °, V = 0.50335 (7) nm3; final deviation factor R1 = 0.0525, wR2 = 0.1311 [diffraction point for I> 2θ (I)] and R1 = 0.0661 and wR2 = 0.1404 [for all diffraction spots]. The one-dimensional linear structure formed by the weak O-H ... N and O-H ... O hydrogen bonds between the compound molecule and the water molecule has an angle of 40.7 ° between the two pyridine ring planes. Based on the crystal structure data, G03 program was used to calculate the quantum chemistry of the compounds, and the molecular structure, frontier orbital, charge distribution, bonding characteristics and stability of the compounds were discussed. Calculated molecular bond length, bond angle and X-ray diffraction crystal structure data are basically in line with the difference between the existence of hydrogen bonds between crystal molecules confirmed.