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Magnetotropicity of five-membered heterocyclic molecules

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Abstract

Ab initio methods have been employed to obtain models for the current density field induced in the electrons of pentatomic cyclic molecules C4H4X, with X = CH2, NH, O, S, PH, and AsH, in the presence of a static, homogeneous magnetic field normal to the plane containing the four ring carbon atoms. These models are expected to provide simple and valid tools to assess the magnetotropism of these compounds and to interpret their magnetic response.

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Authors and Affiliations

  1. Dipartimento di Chimica dell’Università degli Studi di Modena, Via Campi 183, 41100, Modena, Italy

    Stefano Pelloni & Paolo Lazzeretti

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  1. Stefano Pelloni
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  2. Paolo Lazzeretti
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Correspondence to Paolo Lazzeretti.

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Pelloni, S., Lazzeretti, P. Magnetotropicity of five-membered heterocyclic molecules. Theor Chem Account 117, 903–913 (2007). https://doi.org/10.1007/s00214-006-0211-4

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  • DOI: https://doi.org/10.1007/s00214-006-0211-4

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