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Abstract
The utility of molecular modeling in interpreting the 1H NMR spectra of selected polycyclic aromatic hydrocarbons that are deformed from their normal geometries is illustrated. The application of COSY and NOESY 1H NMR spectra in conjunction with the predicted geometries of these compounds is presented as an aid to the assignment of chemical shifts and spin spin coupling interactions. It is shown that chemical intuition about anisotropic shielding effects in magnetic resonance spectra must be used with caution. Computational modeling of the three dimensional structure of PAH is a useful tool for understanding the spectroscopic and chemical behavior of PAH.