Abstract
IR and Raman spectra of hydrofullerenes C60H18, C60H36, and deuterofullerene C60D18, were thoroughly studied by the conjunction of experimental and computational technique. A perfect correspondence achieved between the first-principle calculations and the observed vibrational spectra for C60H18 molecule resulted in a complete assignment of both light and heavy isotopomers spectra. An extended search of the C60H36 stable isomeric structures was performed in the frames of PM3 and DFT levels of a theory. Vibrational spectra for 30 most stable isomers were computed and the structure of two dominant C60H36 isomers was determined. Interpretation of the experimental spectra as a 3∶1 superposition of the C 1 and C 3 isomers features was fulfilled.
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Popov, A., Senyavin, V.V., Granovsky, A.A., Lobach, A.S. (2004). Vibrational Spectra and Molecular Structure of the Hydrofullerenes C60H18, C60D18, and C60H36 as Studied by IR and Raman Spectroscopy and First-Princliple Calculations. In: Veziroglu, T.N., Yu. Zaginaichenko, S., Schur, D.V., Baranowski, B., Shpak, A.P., Skorokhod, V.V. (eds) Hydrogen Materials Science and Chemistry of Carbon Nanomaterials. NATO Science Series II: Mathematics, Physics and Chemistry, vol 172. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2669-2_39
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DOI: https://doi.org/10.1007/1-4020-2669-2_39
Publisher Name: Springer, Dordrecht
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