Abstract
Using the CNDO/2 method, models for dehydrogenation of secondary alcohols on oxides of some metals have been calculated. The relative changes of bond strength and of atom charges in 2-propanol on interaction with atoms of Be, Mg, Al, Si, Sc, Ti, V, Cr, Mn, Fe, Co, Ni were satisfactorily correlated with relative activities of these oxides published in the literature. Similar agreement was obtained for the series 2-propanol, 2-butanol, 3-methyl-2-butanol and 3,3-dimethyl-2-butanol on C r 2 0 3 .
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