| [Co(2,3-tri)(ibn)Cl][ZnCl4]体系一经式异构体的晶体结构及体系异构体的理论计算研究 |
| Crystal Structure and Computational Study on the Isomers of [Co(2,3-tri)(ibn)Cl][ZnCl4] System |
|
| 摘要: 用单晶X-射线衍射分析方法解析了[Co(2,3-tri)(ibn)Cl]2+(2,3-tri=N-(2-氨基乙基)-1,3-丙二胺,ibn=1,2-二氨基-2-甲基丙烷)体系中一经式异构体(m2-[Co(2,3-tri)(ibn)Cl][ZnCl4])。该晶体属单斜晶系,空间群P21/c,a=11.317(3)?,b=14.931(4)?,c=11.646(3)?,β=1 |
| 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(2,3-tri)(ibn)Cl][ZnCl4] has been determined (2,3-tri=N-(2-Aminoethyl)-1,3-propanediamine, ibn=1,2-diamino-2-methylpropane).Crystal data: monoclinic,P21/c, a=11.317(3)?, b=14.931(4)?, c=11.646(3)?, β= 101.046(5)°, V=1931.5(8)?3, Dc=1.757g·cm-3, Z=4, F000=1048, R=0.0277, Rw=0.0824.A comparison the crystal structures of the m2- and m3- [Co(2,3-tri)(ibn)Cl][ZnCl4] complexes with an ab initio computational result(RHF/LANL2DZ optimised struc-ture) shows that the errorsmax are 3.25% in bond lengths and 3.83% in angles, an average errors are 1.7% in bond lengths and 1% in angles; A comparison of ground energies between the isomers suggests that the most geo-metric isomers in the [Co(2,3-tri)(ibn)Cl]2+ system could be observed due to no significant difference of ground energy among the isomers. |
| Keywords: cobalt(Ⅲ) complexes crystal structure calculation of quantum chemistry |
| |
| 摘要点击次数: 1755 |
| 全文下载次数: 1688 |
| 陶朱,祝黔江,薛赛凤.[Co(2,3-tri)(ibn)Cl][ZnCl4]体系一经式异构体的晶体结构及体系异构体的理论计算研究[J].无机化学学报,2002,18(2):154-160. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| Support information: |
|
|
|
|
|
|
