ScienceAsia 28 (2002) :167-172 |doi: 10.2306/scienceasia1513-1874.2002.28.167

Ab Initio Molecular Orbital Computation Studies
of Ag⁺-C₂H₄ Complexation in the Presence of Water

Anawat Sungpet

ABSTRACT: Ab initio calculations are done to explore the influence of water on the Ag⁺-C₂H₄ 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 C₂H₄ –orbital. The dissociation of water molecules from the hydrated Ag⁺ is essential for the thermodynamic possibility of the Ag-C₂H₄ 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-C₂H₄ complex. In the absence of water, the reaction between Ag ion strongly bound to sulfonate group and C₂H₄ is thermodynamically impossible.

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Department of Chemical Engineering, King Mongkut’s University of Technology Thonburi, Bangkok 10140, Thailand.


* Corresponding author, E-mail: anawat.sun@kmutt.ac.th

Received 9 May 2001, Accepted 15 Oct 2001