Title of article :
Crystal structure, solvothermal synthesis, thermogravimetric studies and DFT calculations of a five-coordinate cobalt(II) compound based on the N,N-bis(2-hydroxyethyl)glycine anion
Author/Authors :
Zhoua, Yanling School of Chemistry and Chemical Engineering - Guangxi University, People's Republic of China , Liu, Xianrong School of Chemistry and Chemical Engineering - Guangxi University, People's Republic of China , Wang, Qijun School of Chemistry and Chemical Engineering - Guangxi University, People's Republic of China , Wanga, Lisheng School of Chemistry and Chemical Engineering - Guangxi University, People's Republic of China , Song , Baoling School of Chemistry and Chemical Engineering - Guangxi University, People's Republic of China
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 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 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.
Keywords :
Five-coordinate transition metal , crystal structure , crystal structure , DFT , ESI–MS , mononuclear , solvothermal synthesis
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
