Assignment of Infrared-Active Combination Bands in the Vibrational Spectra of Protonated Molecular Clusters Using Driven Classical Trajectories: Application to N4H+ and N4D+

2019 ◽  
Vol 123 (26) ◽  
pp. 5613-5620 ◽  
Author(s):  
Reagan Hooper ◽  
Dalton Boutwell ◽  
Martina Kaledin
Keyword(s):  
Vibrational Spectra ◽  
Molecular Clusters ◽  
Classical Trajectories ◽  
Combination Bands

Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope Effect

2021 ◽  
Vol 125 (9) ◽  
pp. 1910-1918
Author(s):  
Chih-Kai Lin ◽  
Qian-Rui Huang ◽  
Ying-Cheng Li ◽  
Ha-Quyen Nguyen ◽  
Jer-Lai Kuo ◽  
...  
Keyword(s):  
Isotope Effect ◽  
Vibrational Spectra ◽  
Fermi Resonance ◽  
Anharmonic Coupling ◽  
Combination Bands

Vibrational spectra and thermodynamic properties of thiazole, 2-aminothiazole, 2-amino-[2H]-thiazole and 2-amino-[2H2]-thiazole

1989 ◽  
Vol 54 (1) ◽  
pp. 28-41 ◽  
Author(s):  
Juan F. Arenas ◽  
Jesús Perez-Peña ◽  
Melchor Gonzalez-Davila
Keyword(s):  
Raman Spectrum ◽  
Thermodynamic Properties ◽  
Infrared Spectra ◽  
Thermodynamic Functions ◽  
Vibrational Spectra ◽  
Solid Phase ◽  
Infrared And Raman Spectra ◽  
Product Rule ◽  
Combination Bands ◽  
Microcrystalline Powder

Infrared and Raman spectra of thiazole have been reinvestigated with new assignments of overtone and combination bands being proposed. Infrared spectra in the solid phase and in different solutions for 2-aminothiazole and 2-amino-[2H2]-thiazole, as well as Raman spectrum of microcrystalline powder for 2-aminothiazole were also studied and a general assignment for all the observed bands have been proposed. The present assignment satisfies the isotopic product rule for i.r. fundamentals. On this basis thermodynamic functions have been computed.

The disproportionation of diselenium dichloride, Se2Cl2, and diselenium dibromide, Se2Br2

1989 ◽  
Vol 67 (11) ◽  
pp. 1936-1941 ◽  
Author(s):  
Marc Lamoureux ◽  
John Milne
Keyword(s):  
Raman Spectroscopy ◽  
Nmr Spectroscopy ◽  
Vibrational Spectra ◽  
Equilibrium Constants ◽  
Combination Bands

Diselenium dichloride and dibromide have been shown by Raman and 77Se-nmr spectroscopy to be equilibrium mixtures of Se2X2 and small amounts of SeX2 and SenX2. Equilibrium constants have been estimated for the disproportionation reactions,[Formula: see text]The origin of "spurious" peaks in the reported vibrational spectra of Se2Br2 and Se2Cl2, which have been variously assigned to overtone and combination bands and impurities has been clarified. Mixtures of Se2Br2 and Se2Cl2 are shown to contain Se2BrCl in equilibrium according to[Formula: see text]Keywords: 77Se nmr, Raman spectroscopy, selenium halides, diselenium dichloride, diselenium dibromide.

Darstellung und Charakterisierung der Tetrabutylammoniumsalze der Tetrahalogenooxotechnetate(V), [TcOCl4]- und [TcOBr4]- / Preparation and Characterization of the Tetrabutylammonium Salts of the Tetrahalooxotechnetates(V), [TcOCl4]- and [TcOBr4]-

1980 ◽  
Vol 35 (11) ◽  
pp. 1355-1358 ◽  
Author(s):  
W. Preetz ◽  
G. Peters
Keyword(s):  
Aqueous Solutions ◽  
Organic Solvents ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Raman Effect ◽  
Resonance Raman ◽  
Complex Ions ◽  
Stretching Vibration ◽  
Combination Bands

Abstract The treatment of (TBA)TcO4 with conc. HCl or HBr at room temperature yields (TBA)[TcOCl4] or (TBA)[TcOBr4], which are nearly insoluble in acidic aqueous solutions, but well soluble in organic solvents. The vibrational spectra indicate C4v symmetry for the complex ions. (TBA)[TcOBr4] shows an unusual resonance Raman effect, as the progression of overtones runs with the B1 TcCL4 stretching vibration instead of the symmetric A1 mode. The coupling of B1 with the first overtone of νTcO gives more intense difference than combination bands.

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