Journal
JOURNAL OF MOLECULAR SPECTROSCOPY
Volume 238, Issue 2, Pages 158-167Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2006.05.001
Keywords
diamondoids; infrared; spectroscopy
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Attenuated total reflection Fourier transform infrared spectra are recorded for a number of diamond molecules (or higher diamondoids) in the spectral range between 650 and 3000 cm(-1). Molecules studied are diamantane, triamantane, [121]tetramantane, [123]tetramantane, [1(2,3)4]pentamantane, [12(3)4]pentamantane, 3-methyl-[1(2,3)4]pentamantane, and [12312]hexamantane (cyclohexamantane). Spectral trends are clearly recognized throughout the spectra revealing the general fingerprint of this class of molecules. In general, the spectra show good agreement with density functional theory calculations at the B3LYP/D95(d,p) level of theory. (c) 2006 Elsevier Inc. All rights reserved.
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