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Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine

Authors

  • Prof. Dr. Marija Baranac-Stojanović,

    Corresponding author
    1. Faculty of Chemistry, University of Belgrade, Studentski trg 16, P.O. Box 158
    2. Center for Chemistry ICTM, P.O. Box 473, 11000 Belgrade (Serbia), Fax: (+381) 11-2636061
    • Faculty of Chemistry, University of Belgrade, Studentski trg 16, P.O. Box 158
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  • Dr. Andreas Koch,

    1. Chemisches Institut der Universität Potsdam, Karl-Liebknecht Str. 24-25, 14476 Potsdam/Golm (Germany)
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  • Prof. Dr. Erich Kleinpeter

    1. Chemisches Institut der Universität Potsdam, Karl-Liebknecht Str. 24-25, 14476 Potsdam/Golm (Germany)
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Abstract

On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from σ and π bonds by the natural chemical shielding–natural bond orbital (NCS–NBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.

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