Vibrational spectroscopy of protonated amine–water clusters: tuning Fermi resonance and lighting up dark states

2020 ◽  
Vol 22 (38) ◽  
pp. 22035-22046 ◽  
Author(s):  
Chih-Kai Lin ◽  
Ryunosuke Shishido ◽  
Qian-Rui Huang ◽  
Asuka Fujii ◽  
Jer-Lai Kuo
Keyword(s):  
Vibrational Spectroscopy ◽  
Water Clusters ◽  
Fermi Resonance ◽  
Protonated Amine ◽  
Pass Through ◽  
Anharmonic Couplings

The H-bonded NH stretching fundamentals of protonated amine–water clusters pass through the “Fermi resonance window” formed by bending overtones, generating split bands due to anharmonic couplings.

scholarly journals Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy

2018 ◽  
Vol 115 (17) ◽  
pp. E3888-E3894 ◽  
Author(s):  
Deheng Yang ◽  
Yadong Li ◽  
Xinyi Liu ◽  
Yue Cao ◽  
Yi Gao ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Molecular Form ◽  
Specific Interaction ◽  
Fermi Resonance ◽  
Free Energies ◽  
Sum Frequency ◽  
Resonance Coupling ◽  
Bending Modes ◽  
Titanium Dioxides

The facet-specific interaction between molecules and crystalline catalysts, such as titanium dioxides (TiO2), has attracted much attention due to possible facet-dependent reactivity. Using surface-sensitive sum-frequency vibrational spectroscopy, we have studied how methanol interacts with different common facets of crystalline TiO2, including rutile(110), (001), (100), and anatase(101), under ambient temperature and pressure. We found that methanol adsorbs predominantly in the molecular form on all of the four surfaces, while spontaneous dissociation into methoxy occurs preferentially when these surfaces become defective. Extraction of Fermi resonance coupling between stretch and bending modes of the methyl group in analyzing adsorbed methanol spectra allows determination of the methanol adsorption isotherm. The isotherms obtained for the four surfaces are nearly the same, yielding two adsorbed Gibbs free energies associated with two different adsorption configurations singled out by ab initio calculations. They are (i) ∼−20 kJ/mol for methanol with its oxygen attached to a low-coordinated surface titanium, and (ii) ∼−5 kJ/mol for methanol hydrogen-bonded to a surface oxygen and a neighboring methanol molecule. Despite similar adsorption energetics, the Fermi resonance coupling strength for adsorbed methanol appears to depend sensitively on the surface facet and coverage.

La mécanique de la liaison hydrogène: résultats de spectroscopie infrarouge

1985 ◽  
Vol 63 (7) ◽  
pp. 1684-1688 ◽  
Author(s):  
Y. Maréchal
Keyword(s):  
Ir Spectroscopy ◽  
Vibrational Spectroscopy ◽  
Anharmonic Couplings

We review the mechanics of H-bonds as revealed by ir spectroscopy and show how the various (strong) anharmonic couplings of the νs vibrations [Formula: see text]of H-bonds may be treated so as to eliminate the irrelevant features of the spectra and keep only those features which may give information on the still unknown dynamical quantities of the H-bonds, such as the transfer of protons through H-bonds or the mechanism of rupture of H-bonds. We also describe the possibilities offered by vibrational spectroscopy for studying these dynamical quantities, which may be important in biology.

Fermi Resonance Effects in the Vibrational Spectroscopy of Methyl and Methoxy Groups

2014 ◽  
Vol 118 (47) ◽  
pp. 11272-11281 ◽  
Author(s):  
Edwin L. Sibert ◽  
Daniel P. Tabor ◽  
Nathanael M. Kidwell ◽  
Jacob C. Dean ◽  
Timothy S. Zwier
Keyword(s):  
Vibrational Spectroscopy ◽  
Fermi Resonance ◽  
Resonance Effects ◽  
Methoxy Groups

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

2017 ◽  
Vol 139 (20) ◽  
pp. 7082-7088 ◽  
Author(s):  
Sandra E. Brown ◽  
Andreas W. Götz ◽  
Xiaolu Cheng ◽  
Ryan P. Steele ◽  
Vladimir A. Mandelshtam ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Water Clusters
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