TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - The multiple bond character of the carbon-boron bond in boron trapped N-heterocyclic carbenes (NHCs) and cyclic(alkyl)(amino) carbenes (CAACs) on the magnetic criterion
T2  - Tetrahedron
N2  - Geometry, 11B, 13C chemical shifts and the spatial magnetic properties (Through-Space NMR Shieldings -TSNMRS) of both cations and anions of boron-trapped N-heterocyclic carbenes (NHCs) and cyclic (alkyl)(amino)carbenes (CAACs) and of the corresponding diborane/diborene/diboryne dis-carbene adducts have been calculated using the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept; the TSNMRS results are visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. The ICSS of the TSNMRS (actually the anisotropy effects measurable in 1H NMR spectroscopy) are employed to qualify and quantify the present multiple bond character of the Carbene-Boron bond in the trapped NHCs and CAACs. Results are confirmed by bond length and 11B/13C chemical shift variations. Thus the partial multiple bond character of the Carbene-Boron bond cannot be expressed by the arrow of weak, much longer dative bonds and should be omitted as in other covalent lone pair-it or triel bonds. & COPY; 2023 Elsevier Ltd. All rights reserved.
KW  - NHCs
KW  - CAACs
KW  - Multiple NHC(CAAC)-Boron bonds
KW  - Through -space NMR
KW  - shieldings (TSNMRS)
KW  - NICS
KW  - Anisotropy effect
KW  - Ring current effect
Y1  - 2023
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/64257
SN  - 0040-4020
SN  - 1464-5416
VL  - 140
PB  - Elsevier
CY  - Oxford
ER  -