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Nonempirical quantum-chemical study of the effect of substituents on the conformational stability of 3-substituted diaziridines

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Abstract

A full optimization of the geometry of 3-monosubstituted diaziridines with a range of substituents was made within the scope of the nonempirical form of the Hartree-Fock method using the 3-21G basis set. It was shown that the main factors affecting the destabilization of the 1,2-cis conformers are the interaction of the nN orbitals and the steric repulsion of the hydrogen atoms.

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Authors
  1. A. S. Popov
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  2. Yu. V. Puzanov
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  3. A. Yu. Shibaev
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  4. G. V. Shustov
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Additional information

Scientific-Production Association, Institute of Applied Chemistry, Leningrad.Institute of Chemical Physics, Academy of Sciences of the USSR, Moscow. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 27, No. 4, pp. 459–462, July–August, 1991. Original article submitted October 12, 1990.

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Popov, A.S., Puzanov, Y.V., Shibaev, A.Y. et al. Nonempirical quantum-chemical study of the effect of substituents on the conformational stability of 3-substituted diaziridines. Theor Exp Chem 27, 399–402 (1991). https://doi.org/10.1007/BF01372515

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  • DOI: https://doi.org/10.1007/BF01372515

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