TY  - JOUR
A1  - Baranac-Stojanovic, Marija
A1  - Koch, Andreas
A1  - Kleinpeter, Erich
T1  - Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine
T2  - ChemPhysChem : a European journal of chemical physics and physical chemistry
N2  - 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.
KW  - anisotropic effects
KW  - aromaticity
KW  - B,N heterocycles
KW  - density functional calculations
KW  - NMR spectroscopy
Y1  - 2012
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/35453
SN  - 1439-4235
VL  - 13
IS  - 17
SP  - 3803
EP  - 3811
PB  - Wiley-VCH
CY  - Weinheim
ER  -