Experimental and density functional theory study of the vibrational properties of 2-mercaptobenzimidazole in interaction with gold
| Data(s) |
2006
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|---|---|
| Resumo |
The vibrational properties of the 2-mercaptobenzimidazole (MBI) molecule in interaction with gold were examined by a combined approach of FTIR measurements and density functional theory (DFT). A complete assignment of the 42 normal modes of MBI has been performed on the basis of DFT calculations at the B3PW91 level in complement to the Raman and FTIR spectra. Calculations demonstrated that, on the deprotonated MBI molecule, the negative charge is localized on the sulfur atom, favoring the formation of a gold-sulfur bond upon reaction of MBI with gold. This was confirmed by the very good agreement between the calculated spectrum and the experimental spectra of different gold-MBI compounds, indicating that the vibrational properties of adsorbed MBI are chiefly determined by the coordination through the sulfur atom. © 2006 American Chemical Society. Journal Article info:eu-repo/semantics/published |
| Formato |
1 full-text file(s): application/pdf |
| Identificador |
uri/info:doi/10.1021/jp061582v uri/info:pmid/17004745 https://dipot.ulb.ac.be/dspace/bitstream/2013/80214/1/JPhysChemA 2006.pdf http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/80214 |
| Idioma(s) |
en |
| Direitos |
1 full-text file(s): info:eu-repo/semantics/restrictedAccess |
| Fonte |
The Journal of Physical Chemistry. A, 110 (39 |
| Palavras-Chave | #Electrochimie hautes et basses températures #Chimie des colloïdes #Chimie des surfaces et des interfaces #Chimie |
| Tipo |
info:eu-repo/semantics/article info:ulb-repo/semantics/articlePeerReview info:ulb-repo/semantics/openurl/article |
