Abstract
The results of ESR investigations and quantum-chemical studies on the coordination of 2,2,6,6-tetramethylpiperidine-N-oxyl to the Lewis acid sites (LAS) on the surface of gallium oxide are reported and analyzed. The structural, spin, electrostatic, and energy characteristics of the coordination of the simplest nitroxyl radical, H2NO., to the Ga(OH)3 model cluster-type LAS were calculated by the unrestricted Hartree—Fock method in the 6–31G basis set and using the semiempirical PM3 approximation. The properties of gallium-containing nitroxyl surface complexes and their aluminium-containing analogs are compared. According to the results of cluster quantum-chemical calculations, the LAS on the surface of gallium oxide are stronger than those on the alumina surface.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 996–1001, June, 2000.
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Tokmachev, A.M., Pushkar, Y.N., Fionov, A.V. et al. Coordination of nitroxyl radical probes to the Lewis acid sites on the surface of gallium oxide: A quantum-chemical analysis. Russ Chem Bull 49, 991–996 (2000). https://doi.org/10.1007/BF02494881
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DOI: https://doi.org/10.1007/BF02494881