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Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4‐Diazadiboretidine
Author(s) -
BaranacStojanović Marija,
Koch Andreas,
Kleinpeter Erich
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201200732
Subject(s) - borazine , anisotropy , density functional theory , computational chemistry , materials science , chemical physics , chemistry , nanotechnology , physics , quantum mechanics , boron nitride
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.