Connection between chemisorption kinetics and adsorption equilibria of organic compounds on oxide surfaces

Quantum chemical computations of potential energy surface sections along the reaction pathway for interaction of some molecules with silica surface OH groups in a cluster approach have been performed. Two minimums on the potential curves which are due to formation of linear hydrogen-bonded and following cyclic donor-acceptor complexes were observed prior to formation of the transition state for proton transfer in the cyclic complexes. Some tendencies between quantum chemical indexes of organic molecules and heats of the complex formation or chemisorption activation energies on the silica surface have been established.