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Calculation of the geometrical parameters of iminoxy radicals by the unrestricted Hartree-Fock-Roothaan method

1. The radical H2CNO.

  • Physical Chemistry
  • Published:
Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    The approach considered can determine the equilibrium geometrical parameters of iminoxyl H2CNO. to within 0.02 Å and 2° for the bond lengths and valence angles, respectively.

  2. 2.

    On forming the radical H2CNO. from the parent oxime the bond length r(N-O) decreases by 0.2 Å, the angle CNO increases by about 15°, and the structural characteristics of the fragment H2C=N- remain practically unchanged.

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Authors and Affiliations

  1. A. E. Arbuzov Institute for Organic and Physical Chemistry, Kazan Branch, Academy of Sciences of the USSR, USSR

    M. Yu. Balakina, M. B. Zuev & I. D. Morozova

Authors
  1. M. Yu. Balakina
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  2. M. B. Zuev
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  3. I. D. Morozova
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 12, pp. 2783–2787, December, 1988.

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Balakina, M.Y., Zuev, M.B. & Morozova, I.D. Calculation of the geometrical parameters of iminoxy radicals by the unrestricted Hartree-Fock-Roothaan method. Russ Chem Bull 37, 2507–2511 (1988). https://doi.org/10.1007/BF00952629

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  • DOI: https://doi.org/10.1007/BF00952629

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