Synthesis, characterization and conformational analysis of chloro-bis(glycylglycinate)germanium(IV) chloride

Abstract

Chloro-bis(glycylglycinate)germanium(IV) chloride, [Cl(glygly)2Ge]Cl, was synthesized and characterized in the solid state by elemental analysis, thermogravimetry and infrared spectroscopy. Solution studies were also performed by 1H-NMR and 13C-NMR in dimethylsulfoxide (DMSO-d6) and by electric conductivity. The structural determination of the complex and the interpretation of the spectroscopic results were performed by employing an integrated computational approach, based on a systematic conformational search analysis on the [Cl(glygly)2Ge]+ ion performed by the Systematic Conformational Search Algorithm (SCSA) code, working at the hybrid B3LYP/6-31G(d,p) level. The combination of experimental and computational findings allowed us to draw the structure of the complex both in solid and in solution, showing the usefulness of the conformational search as well as the need to also take into account relatively high energy structures and secondary minima to obtain a clear picture of the title compound.