First-principle DFT and MP2 modeling of infrared reflection-absorption spectra of oriented helical ethylene glycol oligomers

Article Abstract:

First-principle modeling is used to obtain a comprehensive understanding of infrared reflection absorption (RA) spectra of helical oligo(ethylene glycol) (OEG) containing self-assembled monolayer (SAMs). The results provide an improved understanding of the orientation and conformation of the molecular building blocks within OEG-containing assemblies which is crucial for being able to predict the folding and phase characteristics and interaction of OEG-SAMs with water and proteins.

Science & research

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Adsorption of dimethyl methylphosphonate on self-assembled alkanethiolate monolayers

Article Abstract:

Research was conducted to examine the adsorption of dimethyl methylphosphonate, a model molecule for sarin, on three different organic interfaces. The preparation by solution self-assembly of alkanethiols on gold was followed by a surface acoustic wave mass sensor and infrared reflection-absorption spectroscopy at room temperature. Results indicate that the used self-assembled monolayers are suitable for a detailed interaction study.

Adsorption, Molecules

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Theoretical study on reactions of nitroethylene with the Si(100)-2 by 1 surface

Article Abstract:

The possible reaction pathways of nitroethylene with the Si(100)-2 by 1 surface are examined by unrestricted density functional theory. The isomerization reactions of the addition products are investigated and the obtained results help in examining the factors governing the competition and selectivity to organic reactions on the reconstructed Si(100) surface.

All Other Basic Inorganic Chemical Manufacturing, Silicon & Inorganic Compounds, Silicon compounds, Structure

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