A theoretical and experimental scale of aromaticity. The first nucleus-independent chemical shifts (NICS) study of the dimethyldihydropyrene nucleus.
Nucleus-independent chemical shift (NICS) values were calculated at several locations for a series of dimethyldihydropyrenes (DDPs). These NICS values were used to assess the relative aromaticities of the dimethyldihydropyrene nucleus (DDPN) of these DDPs and to construct a NICS scale of aromaticity. The NICS and experimentally determined relative aromaticities of these DDPNs are in complete agreement, verifying that NICS can be used not only to classify a compound as aromatic but also to determine the degrees of aromaticity of structurally related systems.
Williams
Richard Vaughan
RV
Department of Chemistry, University of Idaho, PO Box 442343, Moscow 83844-2343, USA. williams@neon.chem.uidaho.edu
Armantrout
John R
JR
Twamley
Brendan
B
Mitchell
Reginald H
RH
Ward
Timothy R
TR
Bandyopadhyay
Subhajit
S