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- W1973728516 abstract "Abstract The CNDO double-ζ MO method was applied to silica, hydroxylated copper complexes, alkyldithiocarbonate ligands, the copper ion at silica as well as alkyldithiocarbonate at silica activated by the copper ion to elucidate their electronic and binding states. The calculated molecular orbital energy levels, energy gaps, and transition energies of silica were in good agreement with the empirical and other calculated values. The total electronic energy of the alkyldithiocarbonate series and silica models had an additive property as their size increased. Calculations for adsorption of copper ion at silica indicate that the species [Cu(H2O)3OH]+ preferentially binds to surface oxygen with a one-site coordination. There exists a surface complex of Cu(II)-ethyldithiocarbonate formed on the silica surface verified by the electron spin resonance and by the MO calculation." @default.
- W1973728516 created "2016-06-24" @default.
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- W1973728516 date "1986-09-01" @default.
- W1973728516 modified "2023-10-03" @default.
- W1973728516 title "Adsorption of copper ion and alkyldithiocarbonate at silica by a molecular orbital method" @default.
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- W1973728516 doi "https://doi.org/10.1016/0021-9797(86)90201-8" @default.
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