Identification of local benzenoid aromaticity and global aromaticity of polycyclic aromatic hydrocarbons (PAHs) via the corresponding ring current effects in 1H NMR spectroscopy
Year: 2024
Type: article
Abstract: The spatial magnetic properties of aromatic compounds, through-space NMR shieldings (TSNMRSs, actually the ring current effect in 1 H NMR spectroscopy), of a selection of polycyclic aromatic hydrocarbons (PAHs) have been calculated using the GIAO perturbation method employing the Nucleus Independent Chemical Shift (NICS) index and visualized as Iso-Chemical-Shielding Surfaces (ICSS) of various size and direction.The deshielding belt in-plane of the aromatic moieties and around the periphery of PAHs unequivocally verifies the aromaticity of PAHs at first glance.The shielding areas above/below the plane of mono-and polycyclic aromatic moieties and/or the whole PAH characterize the extent of detectable aromaticity.Deshielding areas found at the center of the non-aromatic moieties are the internal contributions of the deshielding belt.This creates a holistic representation of the aromaticity of PAHs.
Source: ARKIVOC
Authors: Erich Kleinpeter, Andreas Koch
Institution: University of Potsdam
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4403442160