| 镍、钴超分子配合物的合成、晶体结构及理论计算 | |
| Syntheses, Crystal Structures and Theoretical Calculations of Nickel/Cobalt Supramolecular Coordination Compounds | |
| 摘要: 通过水热法合成了2个新的金属-有机超分子配合物[Ni(eoba)(phen)(H2O)2]·0.58H2O(1)和[Co(eoba)(phen)]2·H2O(2)(H2boba=4,4'-(乙烷-1,2-二氧基)-二苯甲酸,phen=菲咯啉),并对其进行了元素分析、红外光谱、热重和X射线单晶衍射测定。配合物1和2是同构的,每个配合物都是六配位的,菲咯啉分子上的2个氮原子、4,4'-(乙烷-1,2-二氧基)-二苯甲酸配体上的2个氧原子和2个配位水分子与金属配位。此外,还用高斯09程序PBE0/LANL2DZ方法对配合物1进行了自然键轨道(NBO)分析,计算结果表明配位原子与Ni原子之间存在着共价作用。 | |
| 关键词: 水热合成 晶体结构 镍配合物 钴配合物 自然键轨道 | |
| 基金项目: 吉林省科技发展计划(No.201205080)资助项目。 | |
| Abstract: Two new metal-organic supramolecular coordination compounds [Ni(eoba)(phen)(H2O)2]·0.58H2O (1) and [Co(eoba)(phen)(H2O)2]·H2O (2) (H2eoba=4,4'-(ethane-1,2-diyldioxy)dibenzoic acid, phen=phenanthroline) have been hydrothermally synthesized and structurally characterized by elemental analysis, IRspectrum, TGand single-crystal X-ray diffraction. Complexes 1 and 2 are isomorphous. Each is six-coordinated by two nitrogen atoms from phen molecule, two carboxylate oxygen atoms from eoba ligand and two coordinated water molecules. In addition, natural bond orbital (NBO) analysis of 1 was performed by the PBE0/LANL2DZmethod in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Ni(Ⅱ) atom. | |
| Keywords: hydrothermal synthesis crystal structure nickel complex cobalt complex natural bond orbital | |
| 投稿时间：2016-02-26 修订日期：2016-04-15 | |
| 摘要点击次数: 2474 | |
| 全文下载次数: 1590 | |
| 王庆伟,隋薇,王亚男,李秀梅,刘博.镍、钴超分子配合物的合成、晶体结构及理论计算[J].无机化学学报,2016,32(6):1120-1126. | |
| 查看全文 查看/发表评论 下载PDF阅读器 | |
| Support information: | |
|
| |
|
| |
|
| |