β‐D‐Glucopyranose—silver+ (1:1) complex as a small gas molecule scavenger

Abstract In this article, density functional theory computations at the PBE0‐D3/def2‐TZVP level are reported to unveil the type of bonding between β‐D‐glucopyranose—silver ion (1:1) complex (Ag(C 6 H 12 O 6 ) + ) and seven gas molecules, namely, H 2 , C 2 H 2 , C 2 H 4 , CO, N 2 , NO and O 2 . Moreover, the relative preference of trapping among these molecules within the sight of Ag metal ion in the complex is explored. The nature of interaction of these small molecules with the Ag(C 6 H 12 O 6 ) + ion is studied. Exergonic nature of binding is noted with the metal center for all the chosen small molecules except O 2 . Thermochemical data reveals the binding preference of C 2 H 4 > C 2 H 2 > CO > NO > N 2 > H 2 . Natural bond orbital analysis, contour plot of the Laplacian of electron density, electron density descriptors, and gradient isosurface help in understanding the nature of interactions. Maximum bond formation is noted between the Ag‐complex and CO molecule. Assessed energy decomposition analysis discloses the nature of interaction as mainly orbital between the bound small gas molecules and the Ag‐complex. Frontier molecular orbital pictures further help in understanding the type of interaction as orbital. To disclose the kinetic stability of the gas molecule bound Ag complexes an ab initio molecular dynamics study is done at different temperatures up to 2 ps. These studies help in understanding the type of adsorption. Calculated conceptual density functional theory (CDFT) based reactivity descriptors corroborate well with results. β‐D‐glucopyranose—silver ion (1:1) complex may be used as small gas molecule scavenger.