Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C₁₁H₁₄N₂Ag]⁺ with a range of gaseous entities: H₂, N₂, O₂, NO, CO, C₂H₄, and C₂H₂. A key aspect of the investigation focuses on evaluating the affinities of these gas molecules surrounding the Ag center within the complex. The analysis indicates that the interactions between the small gas molecules and the [C₁₁H₁₄N₂Ag]⁺ structure are primarily characterized by a favorable release of energy upon binding, with the notable exception of O₂. The thermochemical analysis establishes a hierarchy of binding strengths, ranked as follows: C₂H₄ > C₂H₂ > CO > NO > N₂ > H₂. In addition, quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI), and reduced gradient density (RGD) analyses provided a detailed understanding of the intricate nature of these interactions.