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  Journal of Spectroscopy and Dynamics 2012, 2: 6
  Research Article
Optical and vibrational spectroscopy and density functional theory modelling of large PAHs
  Anastasia B. S. Elliott, Keith C. Gordon  
Department of Chemistry and MacDiarmid Institute for Advanced Materials and Nanotechnology, University of Otago, PO Box 56, Dunedin 9054, New Zealand
  This review article discusses the spectroscopy of a number of larger polycyclic aromatic hydrocarbons containing up to 114 carbons. It covers optical (electronic absorption, fluorescence and phosphorescence) as well as vibrational (infrared and Raman) spectroscopic techniques. The various molecules are categorised in a number of ways including on the basis of size, symmetry and electronic nature, i.e in terms of Clar's sextets. The general characteristics of PAHs using each technique are discussed and compared between the different classes. The use of DFT calculations to model both electronic structure and the nature of vibrational modes is presented with comparison to experimental spectra. Fourier-transform Raman along with Resonance Raman spectroscopy is also used in conjunction with DFT results to investigate the appearance of the so called D or `disorder' band. Additionally the infinite limit of a perfect 2D graphene sheet is investigated by substitution of heavy groups around the PAH periphery. Finally, the application of surface enhanced Raman spectroscopy to PAH molecules, through metal surface functionalisation using calixarenes, is discussed.
  Polycyclic aromatic hydrocarbons; Density functional theory; Optical Spectroscopy; Vibrational spectroscopy  

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