![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://static.chemtradehub.com/structs/943/943845-74-7-b7e5.webp "Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure")
Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate
CAS Number:
943845-74-7
Molecular Formula:
C15H25NO4
Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)
Literature Information
Publication Date
2011-07-11
DOI
10.1039/C0CP02602F
Impact Factor
3.676
Authors
Xavier Aparicio-Anglès, Anna Clotet, Josep M. Poblet
View Original
Abstract
The adsorption of a polyoxometalate (POM) on a metal surface has been studied by means of a periodic plane wave DFT based method for the first time. In particular, we have analysed the most favourable adsorption sites of anion [SiW12O40]4− on the Ag(111) surface and computed the infrared spectrum. Despite the intrinsic complexity of the system we have been able to fairly reproduce the observed IR spectrum and unambiguously discern the signal corresponding to W–O–Ag symmetric stretching, which appears at around 800 cm−1.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
Recommended Compounds
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2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene
CAS Number:
910788-24-8
Molecular Formula:
C16H8S5
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2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol
CAS Number:
877395-58-9
Molecular Formula:
C43H46N2O3
![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp "1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure")
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