A5065221843- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Boron and Carbon Nanomaterials Research
- Boron Compounds in Chemistry
- Inorganic Fluorides and Related Compounds
- Catalytic Processes in Materials Science
- Molecular Spectroscopy and Structure
- Mass Spectrometry Techniques and Applications
- Quantum, superfluid, helium dynamics
- Luminescence Properties of Advanced Materials
- nanoparticles nucleation surface interactions
- Advanced Photocatalysis Techniques
- Advanced oxidation water treatment
- Radioactive element chemistry and processing
- Glass properties and applications
- Metal-Organic Frameworks: Synthesis and Applications
- Diamond and Carbon-based Materials Research
- ZnO doping and properties
- Catalysis and Oxidation Reactions
- Carbon dioxide utilization in catalysis
- CO2 Reduction Techniques and Catalysts
- Metal-Catalyzed Oxygenation Mechanisms
- High-pressure geophysics and materials
- Photochemistry and Electron Transfer Studies
- Carbon Dioxide Capture Technologies
Fritz Haber Institute of the Max Planck Society
2013-2018
Leipzig University
2014-2018
A view of acidic proton transport emerges in vibrational spectra deuterated water clusters bound to a succession bases.
The properties of hydrogen ions in aqueous solution are governed by the ability water to incorporate a dynamical bond network, characterized structural variability that has complicated development consistent molecular level description H+(aq). Isolated protonated clusters, H+(H2O)n, serve as finite model systems for H+(aq), which amenable highly sensitive and selective gas phase spectroscopic techniques. Here, we isolate assign infrared (IR) signatures Zundel-type Eigen-type isomers...
We use cryogenic ion vibrational spectroscopy to characterize the structure and fluxionality of magic number boron cluster B13+ . The infrared photodissociation (IRPD) spectrum D2 -tagged all-11 B isotopologue is reported in spectral range from 435 1790 cm-1 unambiguously assigned a planar double wheel based on comparison simulated IR spectra low energy isomers density-functional-theory (DFT) computations. Born-Oppenheimer DFT molecular dynamics simulations show that exhibits internal...
Significance Understanding the mechanics underlying diffuse OH stretching spectrum of water is a grand challenge for contemporary physical chemistry. Water clusters play an increasingly important role in this endeavor, as they allow one to freeze and isolate spectral behavior relatively large assemblies with well-defined network morphologies. We exploit recently developed, hybrid instruments that integrate laser spectroscopy cryogenic ion trap mass spectrometry capture H 3 O + Cs ions cage...
We use cryogenic ion trap vibrational spectroscopy to study the structure of protonated water pentamer, H<sup>+</sup>(H<sub>2</sub>O)<sub>5</sub>, and its fully deuterated isotopologue, D<sup>+</sup>(D<sub>2</sub>O)<sub>5</sub>.
We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory (DFT) to study the adsorption of up four water molecules on Al3O4+. The infrared photodissociation spectra [Al3O4(D2O)1-4]+ are measured O-D stretching (3000-2000 cm-1) as well fingerprint spectral region (1300-400 and assigned based a comparison simulated harmonic for global minimum-energy structures obtained DFT. find that dissociative is favored all cases. unambiguous assignment these gas...
We use infrared/infrared double-resonance population labeling (IR(2)MS(2)) spectroscopy in the spectral region of free and hydrogen-bonded OH stretching fundamentals (2880-3850 cm(-1)) to identify number isolate vibrational signatures individual isomers contributing gas-phase IR spectra cryogenically cooled protonated water clusters H(+)(H2O)n·H2/D2 with n = 7-10. For 7, four are identified assigned. Surprisingly, IR(2)MS(2) octa-, nona-, decamer show no evidence for multiple isomers. The...
CO2 adsorption on Ti3O6–, which serves as a model for an oxygen vacancy titania surface, is studied using infrared photodissociation (IRPD) spectroscopy in combination with density functional theory (DFT) and coupled cluster computations, well recently developed multicomponent artificial force induced reaction method. The IRPD spectra of D2-tagged [(Ti3O6)(CO2)n]–, n = 1, 2, are reported the spectral window 450–2400 cm–1 assigned based comparison to harmonic IR from DFT calculations. We find...
Infrared photodissociation is used to record the vibrational spectrum of FeO2 (+)(He)2-4 which shows three bands at 1035, 980, and 506 cm(-1). Quantum chemical multi-reference configuration interaction calculations (MRCISD) structures harmonic frequencies show that these are due two different isomers, an inserted dioxo complex with Fe in +V oxidation state a side-on superoxo +II state. These separated by substantial barrier, 53 kJ/mol, whereas third isomer, end-on between Fe(+) O2 molecule,...
We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra D2-tagged AlO1-4− Al2O3-6− are measured region from 400 1200 cm−1. Structures assigned based on a comparison simulated harmonic anharmonic IR derived electronic calculations. monoaluminum anions contain an even number electrons exhibit closed-shell ground state. oxygen-centered radicals. As...
We report infrared photodissociation (IRPD) spectra for the D2-tagged titanium oxide cluster anions (TiO2)n− with n = 3–8 in spectral region from 450 to 1200 cm−1. The IRPD are interpreted aid of harmonic BP86/6-311+G* density functional theory calculations energetically low-lying isomers. conclusively assign 3 and 6 clusters global minimum energy structures Cs C2 symmetry, respectively. vibrational 4 7 can be attributed contributions at most two structures. While our indicate that 5 8 have...
The mechanism of dissociative D<sub>2</sub> adsorption on Ti<sub>2</sub>O<sub>4</sub><sup>−</sup> is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations.
Abstract Die Struktur und Dynamik des “magischen” Borclusters B 13 + wurde mithilfe der Gasphasen‐Schwingungsspektroskopie an kryogenen Ionen untersucht. Das Infrarot‐Photodissoziationspektrum (IRPD) D 2 ‐komplexierten Monoisotopologs 11 im Bereich von 435 cm −1 bis 1790 gemessen durch Vergleich mit simulierten IR‐Spektren energetisch tiefliegender Isomere aus Dichtefunktionaltheorie‐Rechnungen eindeutig einer planaren Bor‐Doppelradspezies zugeordnet....
We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory to probe how the structural variability of alumina manifests itself structures gas-phase clusters (Al2 O3 )n AlO2- n=1-6. The infrared photodissociation spectra D2 -tagged complexes, measured fingerprint spectral range (400-1200 cm-1 ), are rich features and start approaching spectrum amorphous particles for n>4. Aided by a genetic algorithm, we find trend towards formation irregular larger n,...
Abstract The gas phase vibrational spectroscopy of cryogenically cooled C 2 n + 1N − anions with = 1 5 is investigated in the spectral range C≡C and C≡N stretching modes (1850–2400 cm – ) by way infrared photodissociation (IRPD) messenger-tagged +1 N · m D complexes. IRPD spectra are assigned based on a comparison to previously reported anharmonic harmonic CCSD(T) frequencies intensities. Experimentally determined predicted transition energies lie within ± 21 . For CCSD(T)/vqz+ scaling...
The gas-phase vibrational spectroscopy of cold C2n N- (n=2-4) anions is investigated in the CC and CN multiple bond stretching region (1700-2250 cm-1 ) by means infrared photodissociation (IRPD) a cryogenically cooled ion trap corresponding messenger-tagged complexes. IRPD spectra are assigned to N-terminated linear structures with triplet ground states (3 Σ- based on comparison harmonic frequencies intensities from density functional theory computations. In contrast polyacetylenic C2n+1...
ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to "CO2 Adsorption on Ti3O6–: A Novel Carbonate Binding Motif"Sreekanta DebnathSreekanta DebnathMore by Sreekanta Debnath, Xiaowei SongXiaowei SongMore Song, Matias R. FagianiMatias FagianiMore Fagiani, Marissa L. WeichmanMarissa WeichmanMore Weichmanhttp://orcid.org/0000-0002-2551-9146, Min GaoMin GaoMore Gao, Satoshi MaedaSatoshi MaedaMore Maedahttp://orcid.org/0000-0001-8822-1147,...
Für den “magischen” Borcluster B13+ früher als “molekularer Wankel-Motor” charakterisiert, wurde außergewöhnliche Fluxionalität bereits bei tiefen Temperaturen vorhergesagt. In ihrer Zuschrift auf S. 515 ff. bestätigen K. R. Asmis et al. die Strukturzuordnung einer planaren Bor-Doppelradspezies und präsentieren ersten experimentellen Nachweis der Quasirotation des inneren B3-Rings durch Schwingungsspektroskopie an kryogenen B13+-Ionen in Verbindung mit Dichtefunktionalrechnungen...