TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Koch, Andreas
T1  - Bent Allenes or Di-1,3-betaines-An Answer Given on the Magnetic Criterion
T2  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - The spatial magnetic properties, through-space NMR shieldings (TSNMRS), of bent allene 1, the corresponding C-extended 1,3-butadiene derivative 2, and a number of related compounds 3 -20 have been calculated using the gauge-independent atomic orbital perturbation method, employing the nucleus-independent chemical shift concept and visualized as isochemical shielding surfaces of various sizes and directions. Prior to that, both structures and C-13 chemical shifts were calculated and compared with available experimental bond lengths and delta(C-13)/ppm values (also, as a quality criterion for the computed structures). Bond lengths, the delta(C-13)/ppm, and the TSNMRS values are employed to qualify and quantify the electronic structure of the studied compounds in terms of dative or classical electron-sharing bonds.
Y1  - 2020
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/57383
SN  - 1089-5639
SN  - 1520-5215
VL  - 124
IS  - 16
SP  - 3180
EP  - 3190
PB  - American Chemical Society
CY  - Washington
ER  -