Quantum chemical study of isotopic isomerism of CO adsorbed on nay zeolite

By the method of density functional theory at the B3LYP/6-31+G(d,p) level, the phenomenon of isotopic isomerism is investigated when two CO molecules of different isotopic composition bound to a nickel cation in NiUSY zeolite, occupying unequal positions, form two spectrally distinguishable types of dicarbonyls. The calculation results show that linkage of molecules to the cation via oxygen atom is not realized, and the reason for the isomerism is the difference in the location of two nickel-bound molecules in the zeolite cage.