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Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Nitrogen SubstitutionThe B3LYP/4-31G approach is used to compute the harmonic frequencies of substituted naphthalene, anthracene, and their cations. The substitutions include cyano (CN), aminio (NH2), imino (NH), and replacement of a CH group by a nitrogen atom. All unique sites are considered, namely 1 and 2 for naphthalene and 1, 2, and 9 for an'tracene, except for the imino, where only 2-iminonaphthalene is studied. The IR spectra of these substituted species are compared with those of the unsubstituted molecules. The addition of a CN group does not significantly affect the spectra except to add the CN stretching frequency. Replacing a CH group by N has only a small effect on the IR spectra. The addition of the NH2 group dramatically affects the neutral spectra, giving it much of the character of the cation spectra. However, the neutral 2-irrinonaphthalene spectra looks more like that of naphthalene than like the 2-aminonaphthalene spectra.
Document ID
20020050712
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W.
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1998
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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