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

Chloro-bis(glycylglycinate)germanium(IV) chloride, [Cl(glygly)2Ge]Cl, was synthesized andcharacterized in the solid state by elemental analysis, thermogravimetry and infraredspectroscopy. Solution studies were also performed by 1H-NMR and 13C-NMR indimethylsulfoxide (DMSO-d6) and by electric conductivity. The structural determination of thecomplex and the interpretation of the spectroscopic results were performed by employing anintegrated 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 andcomputational findings allowed us to draw the structure of the complex both in solid and insolution, showing the usefulness of the conformational search as well as the need to also take intoaccount relatively high energy structures and secondary minima to obtain a clear picture of thetitle compound.