Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold

Doneux, Thomas; Tielens, Frederik; Geerlings, Pau̧l; Buess‐Herman, C.

doi:10.1021/jp061582v

Cited by 38 publications

(44 citation statements)

References 37 publications

(57 reference statements)

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“…Raman modes involving the CS bond are visible at 1327 cm −1 (SCN angular deformations – β (SCN)), 1200 cm −1 ( ν (CS) + β (NCN) + δ(NH), and the band at 420 cm −1 can be assigned to C═S stretching ( ν (CS)). The presence of the bands (1200 and 420 cm −1 ) involving C═S stretching suggests a rather thione tautomeric form of the MBI . Further, very weak bands at 1165, 1123, and 1022 cm −1 can be assigned to CH bending (δ(CH)).…”

Section: Resultssupporting

confidence: 60%

“…(a)]. MBI interaction with gold has been studied by Density Functional Theory, Fourier Transform Infrared Spectroscopy (FTIR), and Fourier Transform (FT)‐Raman measurements . On the basis of the published data, the following assignments are possible when using 633‐nm excitation.…”

Section: Resultsmentioning

confidence: 99%

“…Because BTA is now being abandoned, because of its toxicity, new inhibitors have been investigated, such as imidazole‐type inhibitors. The adsorption orientation and characterization of 2‐mercaptobenzimidazole (MBI) has been studied on an Au(111) electrode, both electrochemically and spectroscopically . However, the application of MBI to copper, bronze, and patinated bronze has not yet been studied.…”

Section: Introductionmentioning

confidence: 99%

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Raman investigation of artificial patinas on recent bronze protected by different azole type inhibitors in an outdoor environment

Kosec

Legat

Ropret

2014

J Raman Spectroscopy

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Bronze surfaces, as well as prepatinated surfaces on bronze, undergo chemical and visual changes when exposed to humid and polluted environments. For this reason, it is important to study the effectiveness of corrosion inhibitors on patinated‐bronze surfaces. The aim of this study was to investigate different protection systems for patinated bronze, which are based on the use of two azole type inhibitors: 2‐mercaptobenzimidazole and benzotriazole. The results of our practice confirmed that these inhibitors were very effective when immersed in a corrosive solution containing inhibitor for 24 h. The inhibited layers were then protected by a water‐repellant layer. In the case of the studied patinas, green chloride and green nitrate patinas, applied over the brown artist's patina, were tested, as well as brown patina and the patina that develops on bare bronze. The study was performed after each chemical patination and the application of the two different inhibitors. The inhibition systems used on the different chemically achieved patinas were characterized by Raman spectroscopy and electrochemical techniques. The results of the Raman studies showed a chemical interaction of both inhibitors with copper and bronze but a versatile interaction between the inhibitors and the different patinas. The chemical interaction of benzotriazole was observed on the nitrate patina, whereas the mercaptobenzimidazole showed interaction also with the chloride‐type patina. Electrochemical tests proved the interaction, which had been detected by Raman spectroscopy. Copyright © 2014 John Wiley & Sons, Ltd.

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Section: Resultssupporting

confidence: 60%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Raman investigation of artificial patinas on recent bronze protected by different azole type inhibitors in an outdoor environment

Kosec

Legat

Ropret

2014

J Raman Spectroscopy

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“…1-3 Thiols adsorption has also been studied on the other coinage metals [4][5][6][7] . Thiols 4,[8][9][10][11][12][13][14][15] , disulfides [16][17][18][19] , methionines [20][21][22][23][24] , cysteines [25][26][27][28][29][30][31][32][33] , etc. have been studied experimentally and theoretically.…”

Section: Introductionmentioning

confidence: 99%

Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

2015

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The adsorption of dibenzyl disulfide (DBDS) on a Cu(111) surface model was investigated by using density functional (DFT) calculations, considering energetic and electronic aspects. Several complexes were generated, where the bridge, hollow hcp, hollow fcc and top adsorption sites were considered. The results show that the Cu-S interaction guides the final complexes, and a secondary π-Cu weak interaction confers an extra stability. The complexes were grouped as physi-or chemi-sorption according to their adsorption energy applying a distortion decomposition model, with a preference by a double interaction of S with Cu (i.e. hollow hcp, and bridge sites). A degree of disulfide bond dissociation was observed in the complexes, being correlated with adsorption energies. From an electronic aspect, it was found that the electronic flow from copper to DBDS occurs in the most stables complexes, checked with charge analysis.These results are agreed with experimental revelations of copper corrosion on power transformers.

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“…A comprehensive experimental and theoretical investigation showed that many normal modes were significantly affected by deprotonation but barely influenced by the interaction with gold. [66] A related argumentation can be made for CMP. The spectra of protonated (CMP I) and unprotonated (CMP II) cytidine 5'-monophosphate differ because the protonation of the N3 atom results in a modification of the bond lengths, angles, and charge distribution on the pyrimidine ring.…”

mentioning

confidence: 99%

Interaction of Cytidine 5′‐Monophosphate with Au(111): An In Situ Infrared Spectroscopic Study

Doneux

Fojt

2009

ChemPhysChem

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The interaction of cytidine 5'-monophosphate (CMP) with gold surfaces is studied by means of in situ infrared spectroscopy and cyclic voltammetry at the Au(111)|aqueous solution interface. Similar to other nucleic acid components, cytidine 5'-monophosphate is chemisorbed on the surface at positive potentials, and the amount of adsorbed CMP increases with the potential. Subtractively normalized interfacial Fourier-transform infrared spectroscopy (SNIFTIRS) is used to identify the adsorbed and desorbed species. Upon electrochemical desorption, the molecules released in solution are unprotonated on the N3 atom. Striking similarities are found between the spectrum of adsorbed CMP and the solution spectrum of protonated CMP. The origin of such similarities is discussed. The results strongly suggest that chemisorption occurs through the N3 atom of the pyrimidine ring. A comparison is drawn with cytidine, whose electrochemical and spectroscopic behaviors are also investigated.

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Experimental and Density Functional Theory Study of the Vibrational Properties of 2-Mercaptobenzimidazole in Interaction with Gold

Cited by 38 publications

References 37 publications

Raman investigation of artificial patinas on recent bronze protected by different azole type inhibitors in an outdoor environment

Raman investigation of artificial patinas on recent bronze protected by different azole type inhibitors in an outdoor environment

Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study

Interaction of Cytidine 5′‐Monophosphate with Au(111): An In Situ Infrared Spectroscopic Study

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