Vi. Bogillo et Vm. Gunko, CONNECTION BETWEEN CHEMISORPTION KINETICS AND ADSORPTION EQUILIBRIA OF ORGANIC-COMPOUNDS ON OXIDE SURFACES, Langmuir, 12(1), 1996, pp. 115-124
Quantum chemical computations of potential energy surface sections alo
ng the reaction pathway for interaction of some molecules with silica
surface OH groups in a cluster approach have been performed. Two minim
ums on the potential curves which are due to formation of linear hydro
gen-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.