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以异烟酸和1,10-邻菲啰啉为配体通过水热反应合成了化学合物Mn(C6H4O2N)2(H2O)4,首次用X-射线单晶衍射仪测定了其晶体结构,同时使用G03程序对该化合物进行了量子化学计算,探讨了化合物的Wiberg键级、电荷布居及前线分子轨道的能量、原子轨道布居规律。结果表明:该晶体属三斜晶系,空间群P?1,晶胞参数为:a=0.6347(3)nm,b=0.6922(3)nm,c=0.9286(4)nm,α=96.226(7)o,β=104.929(6)o,γ=112.939(6)o,V=0.3529(3)nm3,Dc=1.747g/cm3,Z=1,F(000)=191。最终偏离因子R1=0.0457,wR2=0.1368。在标题化合物中2个异烟酸根的2个氮原子及4个水分子与Mn(Ⅱ)配位,形成了六配位的变形八面体结构。标题化合物的总能量为-688.6472au,最高占据轨道HOMO的能量为-0.29657a.u,最低空轨道LUMO的能量为-0.00904a.u,两前沿轨道的能量间隙为0.30561a.u。其能级间隙值较大,说明标题化合物基态的稳定性较好;同时其Wiberg键级及电荷布居的数据与晶体测试结果相吻合,表明理论化学的方法应用于该化合物结构的研究较令人满意。
The chemical compound Mn (C6H4O2N) 2 (H2O) 4 was synthesized by hydrothermal reaction using isonicotinic acid and 1,10-phenanthroline as ligands. The crystal structure was determined by X-ray single crystal diffraction. At the same time, quantum chemical calculations were carried out on this compound using the G03 program. The Wiberg bond order, charge population, frontier molecular orbital energies and atomic orbital population of the compounds were discussed. The results show that the crystal belongs to the triclinic system with space group P 1, with unit cell parameters of a = 0.6347 (3) nm, b = 0.6922 (3) nm, c = 0.9286 (4) nm and α = 96.226 7 = o, β = 104.929 (6) o, γ = 112.939 (6) o, V = 0.3529 (3) nm3, Dc = 1.747 g / cm3, Z = 1, F (000) = 191. The final deviation factor R1 = 0.0457, wR2 = 0.1368. In the title compound, two nitrogen atoms of two isonicotinate and four water molecules coordinated with Mn (Ⅱ) to form a hexacoordinated deformed octahedral structure. The total energy of the title compound is -688.6472au, the energy of the highest occupied orbital HOMO is -0.29657a.u, the energy of the lowest empty orbital LUMO is -0.00904a.u, and the energy gap between the two frontier orbits is 0.30561a.u. The results show that the stability of the ground state of the title compound is good. The data of Wiberg bond level and charge population coincide with the crystal test results, which indicates that the theoretical chemistry is applied to the study of the structure of the compound People are satisfied.