Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex.

In silico studies have been carried out at PBE0‐D3/def2‐TZVP level of theory to disclose the nature of bonding in β‐D‐glucopyranose – silver ion (1:1) complex ([Ag(C6H12O6)]+). Moreover, the interaction of molecular hydrogen with the [Ag(C6H12O6)]+ complex is studied. In doing so, it is found that the metal site can interact with up to three hydrogen molecules with a binding energy of 5.3 kcal/mol per H2. Calculated ∆G298 K values disclose that the interaction of the first H2 with the [Ag(C6H12O6)]+ complex is exergonic, whereas a slightly endergonic nature of interaction is noted for the two and three H2 cases. Electron density and electron density‐based reactivity descriptors help in resolving the nature of interaction between metal ions and C6H12O6 as well as between the metal center and molecular hydrogens. An energy decomposition analysis reveals the orbital interaction as the major contributing factor to the total interaction energy for the one H2 case. Ab initio molecular dynamics study at different temperatures reveals kinetic stability of the hydrogen‐bound silver complex up to 1 ps. Conceptual density functional theory (CDFT) based reactivity descriptors, hardness and electrophilicity, help in assessing the stability trend of the hydrogen‐bound complexes during the simulation. [ABSTRACT FROM AUTHOR]