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Ab Initio Modeling of Amide-Stabilized, Oligo(etylene glycol)-Terminated Self-Assemblies: In-SAM Molecular Geometry, Orientation, and Hydrogen Bonding
Bogolyubo Institute for Theoretical Physics, Kyiv, Ukraine.
Bogolyubo Institute for Theoretical Physics, Kyiv, Ukraine.
Linköping University, Department of Physics, Chemistry and Biology, Sensor Science and Molecular Physics. Linköping University, The Institute of Technology.
2008 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 112, no 8, 1683-1687 p.Article in journal, Letter (Other academic) Published
Abstract [en]

Under the constraint that sulfur atoms form a hexagonal (×)R30° overlayer on the (111) gold surface, the optimized geometry of periodic arrays of HS(CH2)3CONH−(CH2CH2O)3H molecules has been found ab initio, by exploiting the BP86 exchange-correlation functional with 6-31G and “general” basis sets. The obtained data suggests that several prominent features of in-SAM molecular geometry and orientation stand out from conclusions based on single-molecule modeling. In particular, changing of amide-related dihedrals is shown to dominate in adjustment of molecular constituents to the assembly environment and to result in a substantial shortening of the hydrogen bond distance between nearest-neighbor amides. First demonstrated here, the full account to the intermolecular interaction within periodic arrays of amide-bridged, oligo(ethylene glycol)-terminated alkanethiolates forms a new platform for arguable modeling of SAM apparent properties.

Place, publisher, year, edition, pages
Washington, DC, USA: American Chemical Society (ACS), 2008. Vol. 112, no 8, 1683-1687 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-42060DOI: 10.1021/jp711604hISI: 000253355300003Local ID: 60094OAI: diva2:262915
Available from: 2009-10-10 Created: 2009-10-10 Last updated: 2014-03-25Bibliographically approved

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Liedberg, Bo
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Sensor Science and Molecular PhysicsThe Institute of Technology
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