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First-principle DFT modeling of IR spectra of oriented helical HS(CH2CH2O)nCH3 molecules
Bogolyubov Institute for Theoretical Physics, Kiev.
2003 (English)In: Molecular nanostructures: XVII International Winterschool/Euroconference on Electronic Properties of Novel Materials, Kirchberg, Tirol, Austria, 8 - 15 March 2003 / [ed] Hans Kuzmany, Melville, NY: American Institute of Physics (AIP), 2003, p. 486-490Conference paper, Published paper (Refereed)
Abstract [en]

Only very recently have chemically defined, highly ordered self-assembled monolayers (SAMs) of HS(CH2CH2O)nCH3, n = 5, 6, become accessible for systematic infrared spectroscopy analysis. Here we report the results of the first ab initio modeling of reflection-absorption (RA) spectra of specifically oriented non-interacting molecules which represent these SAM constituents. The RA spectra of HS(CH2CH2O)5,6CH3, are obtained by DFT methods with gradient corrections and using a variety of basis sets, including 6-311++G**. Positioning and relative intensities of all model spectra are unambiguously identified in all but one intense band in the CH2-stretching region of experimental SAM spectra. Arguments which show that the observed band (which earlier was attributed to symmetric CH3-stretching vibrations) has a distinctively different character are presented.

Place, publisher, year, edition, pages
Melville, NY: American Institute of Physics (AIP), 2003. p. 486-490
Series
A I P Conference Proceedings Series, ISSN 0094-243X ; 685
National Category
Other Physics Topics
Research subject
Fysik
Identifiers
URN: urn:nbn:se:ltu:diva-33158DOI: 10.1063/1.1628077Local ID: 7f1e9aa0-8c86-11db-8975-000ea68e967bISBN: 0-7354-0154-3 (print)OAI: oai:DiVA.org:ltu-33158DiVA, id: diva2:1006394
Conference
International Winterschool Euroconference on Electronic Properties of Novel Materials : 08/03/2003 - 15/03/2003
Note
Validerad; 2003; 20061215 (ysko)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-11-25Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
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  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
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