Conclusions
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1.
Nonempirical calculations indicate that CuOH molecule has an angular structure (θ = 111°, RNCuO=1.8, ROH=0.96 A). The calculated vibration frequency ωCuO (660 cm−1) agrees with the experimental value of 640 cm−1 for Cu16O.
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2.
The ionization of CuOH proceeds by removal of an electron from an unshared pair on the O atom. The CuOH+ ion has a linear structure, but a transition to a 130° angle requires practically no energy. The electron structure of CuOH corresponds to coordination of the OH π radical with Cu+ (d10). The calculated adiabatic ionization potential is 5.3 eV.
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3.
The force constant of the OH bond increases when it interacts with either Cu(O) or Cu+.
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Literature cited
G. I. Salomatin, V. S. Sobolevskii, V. B. Grigor'ev, L. I. Lager, and V. I. Yakerson, Izv. Akad. Nauk SSSR, Ser. Khim., 2204 (1981).
M. B. Kuz'minskii, A. A. Bagatur'yants, and V. B.Kazanskii, Izv. Akad. Nauk SSSR, Ser. Khim., 284 (1985).
Yu. G. Abashkin, Dissertation, Moscow (1982).
Handbook of Molecular Constants of Inorganic Compounds [in Russian], Khimiya, Leningrad (1979), p. 16.
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 3, pp. 519–522, March, 1986.
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Kuz'minskii, M.B., Bagatur'yants, A.A. & Kazanskii, V.B. Quantum-chemical study of model chemisorption structures on copper-bearing catalysts. Communication 2. Nonempirical calculations for cuoh and CuOH+ . Russ Chem Bull 35, 472–475 (1986). https://doi.org/10.1007/BF00953206
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DOI: https://doi.org/10.1007/BF00953206