Molecular structure of aurothioglucose: a comprehensive computational study

In order to investigate the molecular structure of aurothioglucose (ATG), six stable, well-known conformations of glucopyranose (Gp) have been computed and compared with Gp, thioglucopyranose (TGp), monomeric aurothioglucose (MATG), and dimeric aurothioglucose (DATG) models. The study has been performed using two DFT approaches. It has been concluded that the 'β' anomer of ATG is more stable than the 'α' anomer for TGp, MATG, and DATG models. M06 and B3LYP levels molecular geometries have been compared for the TGp species. Though both methods provided similar results, B3LYP is slightly better than M06 for optimization of TGp, especially for accurate description of bond lengths and dihedral angles.