Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis-(2-hy-droxy-eth-yl)glycine anion.

Yanling Zhou,Xianrong Liu,Qijun Wang,Baoling Song,Lisheng Wang

doi:10.1107/s2056989016014596

Yanling Zhou, Xianrong Liu + Show 3 more

Open Access

https://doi.org/10.1107/s2056989016014596

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Abstract

The reaction of CoCl2·6H2O, N,N-bis-(2-hy-droxy-eth-yl)glycine and tri-ethyl-amine (Et3N) in ethanol solution under solvothermal conditions produced crystals of [N,N-bis-(2-hy-droxy-eth-yl)glycinato]chloridocobalt(II), [Co(C6H12NO4)Cl]. The CoII ion is coordinated in a slightly distorted trigonal-bipyramidal environment which is defined by three O atoms occupying the equatorial plane and the N and Cl atoms in the apical sites. In the crystal, two types of O-H⋯O hydrogen bonds connect the mol-ecules, forming a two-dimensional network parallel to (001). The mol-ecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI-MS analysis and TG analysis. By using the density functional theory (DFT) (B3LYP) method with 6-31G(d) basis set, the molecular structure has been calculated and optimized.

Highlights

Crystal structure, solvothermal synthesis, thermogravimetric studies and density functional theory (DFT) calculations of a fivecoordinate cobalt(II) compound based on the
CoII ion is coordinated in a slightly distorted trigonal–bipyramidal environment which is defined by three O atoms occupying the equatorial plane and the N and
The molecular structure of the title compound confirms the findings of FTIR, elemental analysis, ESI–MS analysis and TG analysis

Summary

Chemical context

Coordination compounds have attracted a great deal of interest for their structural aesthetics and potential functional applications (Fujita et al, 2004). The carboxylate unit is widely used in the synthesis of coordination compounds and is part of commonly used ligands. It is a good bridging group, favouring the formation of. We have been investigating CoII compounds constructed from ligands containing carboxylate and hydroxyl groups, which usually form multinuclear and/or polymeric structures and show interesting magnetic behavior (Zhou et al, 2009; Zeng et al., 2010). We chose N,N-bis(2-hydroxyethyl)glycine (bicH3) containing two hydroxyl oxygen atoms, one carboxylate oxygen atom and one nitrogen atom, which can potentially coordinate to a metal ion as a tetradentate ligand (He et al, 1999). Charge balance and the bond lengths, we can conclude that cobalt is in oxidation state +II

Structural commentary

Database survey

ESI–MS spectroscopic analysis

TG analysis

DFT calculations

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