@article{BaranacStojanovicKochKleinpeter2012, author = {Baranac-Stojanovic, Marija and Koch, Andreas and Kleinpeter, Erich}, title = {Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine}, series = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, volume = {13}, journal = {ChemPhysChem : a European journal of chemical physics and physical chemistry}, number = {17}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1439-4235}, doi = {10.1002/cphc.201200732}, pages = {3803 -- 3811}, year = {2012}, 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 s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.}, language = {en} }