镍、钴超分子配合物的合成、晶体结构及理论计算（英文）

Syntheses, Crystal Structures and Theoretical Calculations of Nickel/Cobalt Supramolecular Coordination Compounds

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)(H_2O)_2]·0.58H_2O(1)和[Co(eoba)(phen)]2·H_2O(2)(H_2boba=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。

Two new metal-organic supramolecular coordination compounds [Ni（eoba）（phen）（H-2O）-2]·0.58H-2O（1）and [Co（eoba）（phen）（H-2O）-2]·H-2O（2）（H-2eoba =4,4′-（ethane-1,2-diyldioxy）dibenzoic acid, phen =phenanthroline）have been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, TG and 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/LANL2 DZ method in Gaussian03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Ni （Ⅱ）atom. CCDC： 1417662, 1; 1417663, 2.