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Ab initio calculations of equilibrium geometries and vibrational excitations of helical ethylene-glycol oligomers: Application to modeling of monolayer infrared spectra
Bogolyubov Inst. Theoretical Physics, Kiev 03143, Ukraine.
Space Research Institute, Kiev 03187, Ukraine.
Division of Physics, Luleå University of Technology, S-971 87 Luleå, Sweden.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
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2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 370, no 3-4, 451-459 p.Article in journal (Refereed) Published
Abstract [en]

The density functional theory methods are used to calculate the equilibrium molecular structures and vibrational spectra of helical H(CH2CH2O)nH (OEG) oligomers (n = 4-7) at a level of precision that has not been accomplished before. The largest deviation between experimentally observed frequencies, obtained from infrared reflection-absorption spectra of OEG-monolayers on gold, and calculated, single molecule frequencies (unscaled), is slightly above 2%. Moreover, the most intense peak in the CH2-stretching region at about 2890 cm-1, commonly regarded as a trademark of the OEG helical conformation, is reassigned in this study to the asymmetric CH2-stretching mode. © 2003 Elsevier Science B.V. All rights reserved.

Place, publisher, year, edition, pages
2003. Vol. 370, no 3-4, 451-459 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-46699DOI: 10.1016/S0009-2614(03)00116-7OAI: diva2:267595
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-13

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Valiokas, RamunasLiedberg, Bo
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