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Magnetotropicity of phosphole and its arsenic analogue

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Abstract

Spatial ring current models for the phosphole molecule and its arsenic parent have been constructed. Diatropism of these molecules is quite peculiar and fundamentally different from that of benzene as shown by stagnation graphs of current density field. Maps of shielding density are helpful for interpreting the effect of electronic currents on nuclear shielding. Constrained planarity increases the degree of diatropicity quantitatively specified by magnetic descriptors, which implies that ring currents go together with π-electron distortivity.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, 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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Contribution to the Fernando Bernardi Memorial Issue.

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Pelloni, S., Lazzeretti, P. Magnetotropicity of phosphole and its arsenic analogue. Theor Chem Account 118, 89–97 (2007). https://doi.org/10.1007/s00214-007-0247-0

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