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- W2008410032 abstract "The semiempirical quantum chemical CNDO/2 method is used to calculate models of specific interaction between benzene, toluene, and butene molecules, respectively, and ions or hydroxyls representing active sites of adsorption on zeolitic surfaces. From energy minima of full potential curves the stabilization energies of the surface complexes have been obtained. On the basis of proposed complexes theoretical carbon-13 NMR chemical shifts of adsorbed molecules are calculated. The theoretical results are in rather good agreement with the experimental ones, confirming the conception of surface complexes. Moreover, experimental paramagnetic shifts of surface complexes containing Co2+ ions are tried to interprete in a quite similar way." @default.
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- W2008410032 date "1976-07-01" @default.
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- W2008410032 title "Quantum chemical and NMR investigations on structure of surface complexes" @default.
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- W2008410032 doi "https://doi.org/10.1016/0039-6028(76)90347-2" @default.
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