Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on theN,N-bis(2-hydroxyethyl)glycine anion

Abstract

The reaction of CoCl2·6H2O,N,N-bis(2-hydroxyethyl)glycine and triethylamine (Et3N) in ethanol solution under solvothermal conditions produced crystals of [N,N-bis(2-hydroxyethyl)glycinato]chloridocobalt(II), [Co(C6H12NO4)Cl]. The CoIIion 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 molecules, forming a two-dimensional network parallel to (001). The molecular 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.