Abstract
Reactive strained defect sites created on the surface of dehydroxylated silica show two characteristic infrared bands at 888 and 908 cm −1. Infrared spectra predicted by AM1 and PM3 molecular orbital calculations on cyclo-disilicic acid and tricyclo-tetrasilicic acid support suggestions that these surface defects are edge shared tetrahedra. The equilibrium geometry of these models has been compared to similar known molecules and compares favorably. Computed IR spectra with 18O labeling of the model structures predict shifts in vibrational frequencies and intensity consistent with experiment.
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