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Raman spectroscopy of diamondoids

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Bibliographic Details
Title: Raman spectroscopy of diamondoids
Authors: Filik, Jacob1 jacob.filik@bris.ac.uk, Harvey, Jeremy N.1, Allan, Neil L.1, May, Paul W.1 http://www.chm.bris.ac.uk/pt/diamond., Dahl, Jeremy E.P.2, Liu, Shenggao2, Carlson, Robert M.K.2
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Jun2006, Vol. 64 Issue 3, p681-692. 12p.
Subjects: Raman spectroscopy, Spectrum analysis, Hydrocarbons, Organic compounds, Adamantane, Valence (Chemistry)
Abstract: Abstract: A selection of diamondoid hydrocarbons, from adamantane to [121321] heptamantane, have been analysed by multi-wavelength laser Raman spectroscopy. Spectra were assigned using vibrational frequencies and Raman intensities were calculated by employing the B3LYP functional and the split valence basis set of Schafer, Horn and Ahlrichs with polarisation functions on carbon atoms. The variation of the spectra and associated vibrational modes with the structure and symmetry of the molecules are discussed. Each diamondoid was found to produce a unique Raman spectrum, allowing for easy differentiation between molecules. Using the peak assignments derived from the calculations we find that the low frequency region of the spectra, corresponding to CCC-bending/CC-stretching modes, is particularly characteristic of the geometric shape of the diamondoid molecules. [Copyright &y& Elsevier]
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Database: Engineering Source
Description
Abstract:Abstract: A selection of diamondoid hydrocarbons, from adamantane to [121321] heptamantane, have been analysed by multi-wavelength laser Raman spectroscopy. Spectra were assigned using vibrational frequencies and Raman intensities were calculated by employing the B3LYP functional and the split valence basis set of Schafer, Horn and Ahlrichs with polarisation functions on carbon atoms. The variation of the spectra and associated vibrational modes with the structure and symmetry of the molecules are discussed. Each diamondoid was found to produce a unique Raman spectrum, allowing for easy differentiation between molecules. Using the peak assignments derived from the calculations we find that the low frequency region of the spectra, corresponding to CCC-bending/CC-stretching modes, is particularly characteristic of the geometric shape of the diamondoid molecules. [Copyright &y& Elsevier]
ISSN:13861425
DOI:10.1016/j.saa.2005.07.070