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Spin density distributions in some radical anions exhibiting restricted rotation about a carbon-carbon bond

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Abstract

In the radical anions of styrene, 4-vinyl pyridine and p-fluoro-styrene it has been found earlier by ESR experiments that the two ortho protons, as well as the two meta protons of the six-membered ring are not equivalent. We have made a systematic theoretical study of these systems by using the unrestricted Hartree-Fock method. Satisfactory agreement with the experimental results has been obtained without invoking the so called “α effect” or “β effect”.

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Authors and Affiliations

  1. Department of Chemistry, Delhi University, Delhi-7, India

    N. K. Ray & K. K. Sharma

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  1. N. K. Ray
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  2. K. K. Sharma
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Ray, N.K., Sharma, K.K. Spin density distributions in some radical anions exhibiting restricted rotation about a carbon-carbon bond. Theoret. Chim. Acta 22, 403–406 (1971). https://doi.org/10.1007/BF01036046

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  • DOI: https://doi.org/10.1007/BF01036046

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