Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons

Computed NMR Shielding Effects over Fused Aromatic / Antiaromatic Hydrocarbons

Through-space isotropic NMR shielding values of a perpendicular diatomic hydrogen probe moved in a 0.5 Å grid 2.5 Å above several polycyclic aromatic/antiaromatic ring and aromatic/aromatic hydrocarbons were computed with Gaussian 03 at the GIAO HF/6-31G(d,p) level. Combinations of benzene fused with cyclobutadiene, with the tropylium ion, and with the cyclopentadienyl anion were investigated. ...

Polycyclic antiaromatic hydrocarbons.

Magnetically induced current densities have been calculated for a series of hydrocarbons consisting of hexadehydro[12]annulene rings alternatingly fused with benzenes. The calculations show that all molecular rings of the studied molecules sustain paramagnetic ring currents. The new class of molecules is therefore coined polycyclic antiaromatic hydrocarbons (PAAH).

A periodic table for polycyclic aromatic hydrocarbons. Isomer enumeration of fused polycyclic aromatic hydrocarbons. Part I

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Photophysical Properties of Aromatic and Antiaromatic Porphyrinoids

Health effects of halogenated aromatic hydrocarbons.

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