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Abstract

Ab initio calculations are done to explore the influence of water on the Ag + -C 2 H 4 complex formation. The simulated coordination environment of Ag ion is based on the existence of a dynamic equilibrium between the coordination of Ag ion with water and a sulfonate group, the counter ion. Calculated electronic properties reveal that electron delocalization from water molecules and the sulfonate group onto Ag 5s-atomic orbital reduces the ability of Ag ion to accept additional electrons from the C 2 H 4 π-orbital. The dissociation of water molecules from the hydrated Ag + is essential for the thermodynamic possibility of the Ag-C 2 H 4 complex formation. It is also evident from the electronic structure calculations that the dissociation of water is favorable for the formation of a stable Ag-C 2 H 4 complex. In the absence of water, the reaction between Ag ion strongly bound to sulfonate group and C 2 H 4 is thermodynamically impossible.