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Locally Aromatic Polycyclic Hydrocarbons as Potential Carriers of Infrared Emission Features

Petrie, Simon; Stranger, Robert; Duley, Walter

Description

We report B-LYP/6-31G* and B3-LYP/6-31G* density functional theory calculations on a set of polycyclic hydrocarbons, ranging in size from C19H22 to C36H32, combining aromatic (unsaturated) and aliphatic (saturated, sp3-hybridized carbon) ring systems. These locally aromatic polycyclic hydrocarbons (LAPHs), generally exhibiting large deviations from planarity, may be considered as intermediate structures between polycyclic aromatic hydrocarbons (PAHs) and nanodiamonds. Calculated infrared...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/76912
Source: Astrophysical Journal, The
DOI: 10.1086/377119

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