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Record Details

Record 6 of 12086
Infrared Spectra of Polycyclic Aromatic Hydrocarbons: Methyl Substitution and Loss of H
Author and Affiliation:
Bauschlicher, Charles W.(NASA Ames Research Center, Moffett Field, CA United States)
Langhoff, Stephen R.(NASA Ames Research Center, Moffett Field, CA United States)
Arnold, James O. [Technical Monitor]
Abstract: The B3LYP approach, in conjunction with the 4-31G basis set, is used to compute the harmonic frequencies of 1- and 2-methylnaphthalene, 1-, 2-, and 9-methylanthracene, and their cations. The IR spectra of the methyl substituted species are very similar to the parent spectra, except for the addition of the methyl C-H stretch at lower frequency than the aromatic C-H stretch. The loss of a single hydrogen from naphthalene, anthracene, and their cations is shown to have a very small effect on the IR spectra. Loss of a methyl hydrogen from 1- or 2-methylnaphthalene, or their cations, is shown to shift the side group C-H frequencies from below aromatic hydrogen stretching frequencies to above them. The loss of IT from 2-methylenenaphthalene shows only a small shift in the side group C-H stretching frequency.
Publication Date: Jan 01, 1998
Document ID:
20020050711
(Acquired Jun 28, 2002)
Subject Category: INORGANIC, ORGANIC AND PHYSICAL CHEMISTRY
Document Type: Preprint
Contract/Grant/Task Num: RTOP 242-80-01
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: CATIONS; INFRARED SPECTRA; LOSSES; METHYL COMPOUNDS; POLYCYCLIC AROMATIC HYDROCARBONS; NAPHTHALENE; HYDROGEN
Availability Source: Other Sources
Availability Notes: Abstract Only
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