TY  - JOUR
A1  - Kleinpeter, Erich
A1  - Klod, Sabrina
A1  - Koch, Andreas
T1  - Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity
N2  - Through space NMR shieldings of aromatic (benzene, mono-substituted and annelated benzenes, ferrocene, [14]- and [18]-annulenes, phenylenes and tetra- to heptahelicene) and anti-aromatic molecules (cyclobutadiene and pentalene) were assessed by ab initio molecular-orbital calculations. Employing the nucleus-independent chemical shifts (NICS) concept, these through space NMR shieldings were visualized as iso-chemical-shielding surfaces (ICSSs) and can be applied quantitatively to determine the stereochemistry of proximal nuclei. In addition, the distances in Å at ICSS values of ±0.1 ppm in-plane and perpendicular-to-center of the aromatic ring system were employed as a simple means to compare and estimate qualitatively the aromaticity of the systems at hand.
Y1  - 2007
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/31215
UR  - http://www.sciencedirect.com/science/journal/01661280
SN  - 0166-1280
ER  -