Conference paper

Unrestricted Hartree-Fock-Roothaan Calculations of Geometrical Parameters of (Z)-CH₃CH=NO' and (E)-CH₃CH=NO' Iminoxy Radicals

Marina Yu. Balakina ; A. E. Arbuzov Institute of Organic and Physical Chemistry of the Academy of Sciences of the USSR, USSR, Kazan, Arbuzov 8, 420083
Michael B. Zuev ; A. E. Arbuzov Institute of Organic and Physical Chemistry of the Academy of Sciences of the USSR, USSR, Kazan, Arbuzov 8, 420083
Irina D. Morozova ; A. E. Arbuzov Institute of Organic and Physical Chemistry of the Academy of Sciences of the USSR, USSR, Kazan, Arbuzov 8, 420083

Abstract

Equilibrium geometrical configurations of (Z)-CH₃CH=NO·· and (E)-CH₃CH=NO' radicals were estimated at UHF/6-31G* level, correlation corrections of bond length being taken into account. It was found that in the formation of iminoxy radicals from parent (Z)-CH₃CH=NOH and (E)-CH₃CH=NOH diamagnetic molecules the = N-O' bond length decrease by -0.15 A, >C=N-O' angle increases by - 10°, geometrical configuration of CH₃CH=N- fragment being altered insignificantly. The barrier of inner rotation of (E)-CH₃CH=NO' radical is shown to be equal to -1.5 kcal/mol. The rotation about the C-C bond in (Z)-CH₃CH=NO' radical is in fact unhindered.

Keywords

Hrčak ID:

175822

URI

https://hrcak.srce.hr/175822

Publication date:

25.2.1990.

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