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用X射线单晶衍射法测定了CobamppiClZnCl4体系的一经式异构体m2的晶体结构bamp=26二氨基甲基吡啶pi=12氨基乙基哌啶晶体属于三斜晶系空间群#2a=11.3234b=11.7473c=10.6173α=115.452°β=113.322°γ=77.953°V=1169.763Dc=1.661g·cm-3Z=2F000=596.00μMoKα=23.20cm-1R=0.032Rw=0.044。用量子化学从头计算方法在赝势基组RHF/LANL2DZ的水平上对该体系的两经式异构体在不同介质中的稳定性进行比较其能量差分别为11.3kJ·mol-1气相和27.3kJ·mol-1水介质。从而解释了在水介质条件下难于合成分离出另一经式异构体m1。
The crystal structure of one-step isomer m2 of CobamppiClZnCl4 system was determined by X-ray single crystal diffraction method. Bamp = 26 Diaminomethyl pyridine pi = 12 Aminoethylpiperidine belongs to triclinic space group # 2a = 11.3234b = 11.7473c = 10.6173α = 115.452 ° β = 113.322 ° γ = 77.953 ° V = 1169.763Dc = 1.661g · cm-3Z = 2F000 = 596.00 μMoKα = 23.20cm-1R = 0.032Rw = 0.044. Quantum chemical ab initio method was used to compare the stability of the two isomers of the system in different media at the pseudo-potential group RHF / LANL2DZ. The energy differences were 11.3kJ · mol-1 and 27.3 kJ · mol-1 aqueous medium. Which explains that it is difficult to synthesize and separate another type of isomer m1 under the condition of aqueous medium.