On the problem of differentiation of acetone adsorption species on the silica gel: molecular models of adsorption complexes

In the framework of the cluster approach ab initio calculations of the adso rption complexes of acetone molecule with an isolated terminal OH group of a silica gel (S1), with the fragment including hydrogen-bonded OH group (S2 ) and with two separated terminal OH groups simulating bifurcated acetone i nteraction (S3) were carried out. It is found that the difference between t he stability of acetone complexes S1 and S2 is insignificant, and it is con cluded that the bifurcated acetone interaction could result in a more stabl e adsorption form of acetone with the silica gel. (C) 2000 Elsevier Science B.V, All rights reserved.