化合物(C10H8N2)·2（H2O）的晶体结构及量子化学研究

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。

Crystal structure and theoretical calculation of the compound (C10H8N2)·2(H2O)

The single crystal of a title compound with 4,4’-Bipyridine dihydrate was synthesized by hydro-thermal method and crystal structure determined by X-ray diffraction.The crystal belongs monoclinic space group C2 with the cell parameters: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) nm 3 ;Final indices R 1 =0.0525,wR 2 =0.1311I>2sigma(I)] and R 1 =0.0661,wR 2 =0.1404all data].The weak intermolecular O-H…N and O-H…O hydrogen bonds link the compound molecules and water molecules into one dimensional linear structure.The dihedral angle between two pyridine rings is 40.7o.The optimized structure,frontier orbitals,population analysis,charge distribution,bonding character and molecular stability.The result shows that the bond lengths and bond angles obtained by quantum chemical calculation were almost the same with the values of X-ray diffraction.The difference between the two methods confirmed the intermolecular hydrogen bonds are existent in the crystal structure.