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Infrared Spectra of Perdeuterated Naphthalene, Phenanthrene, Chrysene, and PyreneCalculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of perdeuterated naphthalene, phenanthrene, pyrene, and chrysene. We also report matrix- isolation spectra for these four species. The theoretical and experimental frequencies and relative intensities for the perdeuterated species are in generally good agreement. The effect of perdeuteration is to reduce the sum of the integrated intensities by a factor of about 1.75. This reduction occurs for all vibrational motions, except for the weak low frequency ring deformation modes. There is also a significant redistribution of the relative intensities between the out-of-plane C-D bands relative to those found for the out-of-plane C-H bands. The theoretical isotopic ratios provide an excellent diagnostic of the degree of C-H(C-D) involvement in the vibrational bands, allowing in most cases a clear distinction of the type of motion.
Document ID
20020039812
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA United States)
Sandford, Scott A.
(NASA Ames Research Center Moffett Field, CA United States)
Hudgins, Douglas M.
(Adrian Coll. Adrian, MI United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1996
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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