TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Kriiger, Stefanie
A1  - Koch, Andreas
T1  - Anisotropy Effect of Three-Membered Rings in H-1 NMR Spectra: Quantification by TSNMRS and Assignment of the Stereochemistry
T2  - The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment & general theory
N2  - The spatial magnetic properties (through Space NAIR shieldings, TSNMRSs) of cyclopropane; of the heteroanalogous oxirane, thiirane, and aziridine; and of various substituted dis-, and tris-cyclic analogues have been computed by the GIAO perturbation method employing the nucleus independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs) of various size and direction. The TSNMRS values, thus obtained, can be employed to visualize the anisotropy (ring current) effect of I the cyclopropane ring moiety. This approach has been employed to qualify and quantify substituent influences and contributions of appropriate ring heteroatoms O, NH, and S on the anisotropy (ring current) effect of three-mernbered ring moieties, and to assign the stereochemistry of mono-, bis-, and tris cyclic structures containing cyclopropane as a structural element. Characteristic examples are included.
Y1  - 2015
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/38937
SN  - 1089-5639
VL  - 119
IS  - 18
SP  - 4268
EP  - 4276
PB  - American Chemical Society
CY  - Washington
ER  -