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Automatic Quantum-Chemical Procedure for Correction of Optimized Spatial Structures of Free Radical Systems Based on Their Experimental Magnetic Resonance Parameters

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Abstract

The structural parameters of a test set of free radicals optimized by standard ab initio (UHF/6-31G**) and DFT (UB3LYP/6-31G**) procedures and in MNDO approximation are compared with each other and with experimental data. The possibility of quantum-chemical correction of the spatial structures of free radical systems after their optimization using semiempirical schemes is discussed. An automatic correction procedure is proposed and tested based on the requirement that optimal coincidence must be achieved between the magnetic resonance parameters calculated by a quantum-chemical procedure and the experimental parameters. Analysis of the results allowed us to formulate the criterion of applicability for the proposed procedure.

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Authors and Affiliations

  1. N. D. Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Russia

    N. D. Chuvylkin & I. A. Suslov

  2. L. Ya. Karpov Institute of Physical Chemistry, Moscow

    A. M. Tokmachev

Authors
  1. N. D. Chuvylkin
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  2. I. A. Suslov
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  3. A. M. Tokmachev
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Chuvylkin, N.D., Suslov, I.A. & Tokmachev, A.M. Automatic Quantum-Chemical Procedure for Correction of Optimized Spatial Structures of Free Radical Systems Based on Their Experimental Magnetic Resonance Parameters. Journal of Structural Chemistry 43, 33–40 (2002). https://doi.org/10.1023/A:1016061513755

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