Ab initio calculations of equilibrium geometries and vibrational excitations of helical ethylene-glycol oligomers: Application to modeling of monolayer infrared spectra
2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 370, no 3-4, 451-459 p.Article in journal (Refereed) Published
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.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-46699DOI: 10.1016/S0009-2614(03)00116-7OAI: oai:DiVA.org:liu-46699DiVA: diva2:267595