期刊
POLYHEDRON
卷 223, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2022.115910
关键词
Cobalt; Mixed valence; Trinuclear; Reduced Schiff base; DFT calculations
资金
- MICIU/AEI from Spain [PID2020-115637GB-I00]
- UGC, India
Three linear mixed valence trinuclear cobalt complexes were synthesized using two N2O2 donor ligands and characterized by single crystal X-ray diffraction analysis. DFT calculations were performed to study the mixed valence nature, and the structure directing role of noncovalent interactions in the solid state was investigated.
Three linear mixed valence trinuclear cobalt(III)-cobalt(II)-cobalt(III) complexes, [Co-II{(mu-L-1)(mu-OOCCH3)Co-III(OOCCH3)}(2)].4H(2)O (1), [Co-II{(mu-L-2)(mu-OOCCH3)Co-III(OOCCH3)}(2)].4H(2)O (2) and [Co-II{(mu-L-1)(mu-OOCPh)Co-III(OOCPh)}(2)] (3), have been synthesized using two N2O2 donor 'reduced Schiff base' ligands, H2L1 (2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)bis(4-chlorophenol) and H2L2 (2,2-dimethyl-1,3-propanediyl)bis(iminomethylene)bis(4-bromophenol), and acetate or bezoate as anionic co-ligands. The complexes have been characterized by spectroscopic measurements and their solid state structures have been determined by single crystal X-ray diffraction analysis. DFT calculations have been performed to study the mixed valence nature of the complexes. Moreover, the structure directing role of several noncovalent interactions in the solid state of the complexes has been investigated. The interactions have been characterized by a combination of two computational tools based on the topological analysis of the electron density, which are the quantum theory of atoms-in-molecules (QTAIM) and the noncovalent interaction plot, since they are useful to reveal noncovalent interactions in the solid state.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据