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Conformational behaviour of 2,2′-bipyrrole

An ab initio approach

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Abstract

The rotational potential around the interannular bond in 2,2′-bipyrrole has been calculated making use of standard minimal STO-3G and split valence 4-31G basis sets. Geometrical optimization concerning the most significant interannular internal parameters has been performed with both basis sets. The trans conformer is predicted to be more stable than the cis. The minimal basis set predicts the existence of a cisoid-gauche minimum which after limited optimization becomes very shallow and it seems to be an artifact of the rigid rotor approximation. At 4-31G level, both the trans and cis conformers represent maxima in the potential curve and two gauche minima appear at θ=46.0° and θ=147.6°, the latter being the absolute minimum. The absolute maximum of the potential curve corresponds to the cis conformer.

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Authors and Affiliations

  1. Departamento de Química-Física. Facultad de Química, Universidad de Valencia, Burjasot, Valencia, Spain

    Enrique Ortí, José Sánchez-Marín & Francisco Tomás

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  1. Enrique Ortí
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  2. José Sánchez-Marín
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  3. Francisco Tomás
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Ortí, E., Sánchez-Marín, J. & Tomás, F. Conformational behaviour of 2,2′-bipyrrole. Theoret. Chim. Acta 69, 41–49 (1986). https://doi.org/10.1007/BF00526291

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