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Francesco Innocenti, Alberto Milani and Chiara Castiglioni Can Raman spectroscopy detect cumulenic structures of linear carbon chains? Journal of Raman Spectroscopy 41

Version of Record online: 8 SEP 2009 | DOI: 10.1002/jrs.2413

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The molecular and vibrational structures of cumulenic carbon chains are investigated by density functional theory calculations. The Raman spectra of such molecules are calculated and it is verified that the longitudinal mode consisting of the bond length alternation oscillation becomes very weak for cumulenes. However, other longitudinal modes can be observed in the Raman spectra of Cn chains: their optical activity is interpreted on the basis of the associated phonon dispersion branch and local polarizability derivatives. It can be concluded that cumulenic molecules could be detected and identified by means of Raman spectroscopy.

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