title: Raman spectroscopy of diamondoids.
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.
authors.affiliation: School of Chemistry, University of Bristol, Bristol BS8 1TS, UK. jacob.filik@bris.ac.uk
authors.forename: Jacob
authors.initials: J
authors.lastname: Filik
authors.forename: Jeremy N
authors.initials: JN
authors.lastname: Harvey
authors.forename: Neil L
authors.initials: NL
authors.lastname: Allan
authors.forename: Paul W
authors.initials: PW
authors.lastname: May
authors.forename: Jeremy E P
authors.initials: JE
authors.lastname: Dahl
authors.forename: Shenggao
authors.initials: S
authors.lastname: Liu
authors.forename: Robert M K
authors.initials: RM
authors.lastname: Carlson
mesh_terms: D000218:Adamantane / Q000737:chemistry; D018130:Diamond / Q000737:chemistry*; D013059:Spectrum Analysis, Raman
chemical_list: D018130:Diamond; D000218:Adamantane