| [Co(bamp)(pi)Cl][ZnCl4]·H2O一经式异构体的晶体结构及经式异构体的理论计算研究(英文) |
| Crystal Structure and Computational Study on the Isomers of mer[Co(bamp)(pi)Cl][ZnCl4]·H2O |
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| 摘要: 用X射线单晶衍射法测定了[Co(bamp)(pi)Cl][ZnCl4]体系的一经式异构体(m2)的晶体结构(bamp=2,6-二(氨基甲基)吡啶pi=1-(2-氨基乙基)哌啶)晶体属于三斜晶系空间群P1(#2),a=11.3234Å,b=11.7473Å,c=10.6173Å,α=115.452°β=113.322°γ=77.953 |
| 关键词: 钴(Ⅲ)配合物 晶体结构 量化计算 |
| 基金项目: |
| Abstract: The crystal structure of the m2 isomer of [Co(bamp)(pi)Cl][ZnCl4] has been determined (bamp=2,6-bis(2-aminomethyl)pyridine;pi=1-(2-aminomethyl)piperidine) by single crystal Xray diffraction analysis. Crystal data: triclinic, P1(#2),a=11.323(4)Å,b=11.747(3)Å,c=10.617(3)Å,α =115.45(2)°,β =113.32(2)°,γ =77.95(3)°,V=1169.7(6)Å 3,Dc=1.661g·cm-3,Z=2,F000=596.00,μ(MoKα)=23.20cm-1,R=0.032,Rw=0.044. Acomparison of the crystal structure of the m2-[Co(bamp)(pi)Cl][ZnCl4] complex with an ab initio computational result (RHF/LANL2DZ optimised structure) suggests why the m1 isomer has not been isolated or even observed. The energies of the two isomers are calculated, the results show that the m1 isomer is 11.3kJ·mol-1 less stable than the m2 isomer in the gas phase, and 27.3kJ·mol-1 less stable when the effect of solvent (water) is included using the Onsager model within the solvent continuum reaction field method. |
| Keywords: cobalt(Ⅲ) complex crystal structure ab initio |
| 投稿时间：2001-04-09 修订日期：2001-08-03 |
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| 祝黔江,陶朱,W. Gregory Jackson.[Co(bamp)(pi)Cl][ZnCl4]·H2O一经式异构体的晶体结构及经式异构体的理论计算研究(英文)[J].无机化学学报,2001,17(5):647-652. |
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