Molecular structure of Aurothioglucose (cas 12192-57-3): a comprehensive computational study

Add time:07/31/2019    Source:sciencedirect.com

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.

We also recommend Trading Suppliers and Manufacturers of Aurothioglucose (cas 12192-57-3). Pls Click Website Link as below: cas 12192-57-3 suppliers

Prev:Catalytic cleavage of the SiSi bond of methylchlorodisilanes with nucleophiles: evidences for a stabilised silylene reaction intermediate
Next:Strontium β-diketonate complexes with polyamine donor ligands: the synthesis and structural characterization of [Sr(thd)2(L)]n (n=2; L=diethylenetriamine, n=1; L=triethylenetetramine, tetraethylenepentamine and tris(2-aminoethyl)amine) complex)