TY  - JOUR
A1  - Kleinpeter, Erich
ED  - Webb, GA
T1  - Quantification and visualization of the anisotropy effect in NMR spectroscopy by through-space NMR shieldings
JF  - Annual reports on NMR spectroscopy
JF  - Annual Reports on NMR Spectroscopy
N2  - The anisotropy effect of functional groups (respectively the ring-current effect of aryl moieties) in H-1 NMR spectra has been computed as spatial NICS (through-space NMR chemical shieldings) and visualized by iso-chemical-shielding surfaces of various size and low(high) field direction. Hereby, the anisotropy/ring-current effect, which proves to be the molecular response property of spatial NICS, can be quantified and can be readily employed for assignment purposes in proton NMR spectroscopy-characteristic examples of stereochemistry and position assignments (the latter in supramolecular structures) will be given. In addition, anisotropy/ring-current effects in H-1 NMR spectra can be quantitatively separated from the second dominant structural effect in proton NMR spectra, the steric compression effect, pointing into the reverse direction, and the ring-current effect, by far the strongest anisotropy effect, can be impressively employed to visualize and quantify (anti) aromaticity and to clear up standing physical-organic phenomena as are pseudo-, spherical, captodative, homo-and chelatoaromaticity, to characterize the pi-electronic structure of, for example, fulvenes, fulvalenes, annulenes or fullerenes and to differentiate aromatic and quinonoid structures.
KW  - Through-space NMR shielding (TSNMRS)
KW  - Anisotropy effect
KW  - Stereochemistry
KW  - Ring-current effect
KW  - Aromatic or quinonoid
KW  - Aromaticity
KW  - Chelatoaromaticity
KW  - Binding pocket position
KW  - Supramolecular compounds
KW  - Diastereomers assignment
Y1  - 2014
SN  - 978-0-12-800184-4
U6  - https://doi.org/10.1016/B978-0-12-800184-4.00003-5
SN  - 0066-4103
VL  - 82
SP  - 115
EP  - 166
PB  - Elsevier
CY  - San Diego
ER  -