Theoretical vibrational spectra of OH−(H2O)2: the effect of quantum distribution and vibrational coupling

Yudai Ogata; Yukio Kawashima; Kaito Takahashi; Masanori Tachikawa

doi:10.1039/c5cp03632a

Theoretical vibrational spectra of OH−(H2O)2: the effect of quantum distribution and vibrational coupling

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03632a ◽

2015 ◽

Vol 17 (38) ◽

pp. 25505-25515 ◽

Cited By ~ 7

Author(s):

Yudai Ogata ◽

Yukio Kawashima ◽

Kaito Takahashi ◽

Masanori Tachikawa

Keyword(s):

Vibrational Spectra ◽

Quantum Distribution ◽

Vibrational Coupling

Quantum distribution of OH−(H2O)2 and the vibrational spectra computed using these geometries.

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Cooperativity in Amide Hydrogen Bonding Chains. A Comparison between Vibrational Coupling through Hydrogen Bonds and Covalent Bonds. Implications for Peptide Vibrational Spectra

The Journal of Physical Chemistry A ◽

10.1021/jp0345497 ◽

2003 ◽

Vol 107 (34) ◽

pp. 6688-6697 ◽

Cited By ~ 38

Author(s):

Nadya Kobko ◽

J. J. Dannenberg

Keyword(s):

Hydrogen Bonding ◽

Hydrogen Bonds ◽

Vibrational Spectra ◽

Amide Hydrogen ◽

Covalent Bonds ◽

Vibrational Coupling

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Infrared Studies of Water in Crystalline Hydrates: K2CuCl4•2H2O

Canadian Journal of Chemistry ◽

10.1139/v74-164 ◽

1974 ◽

Vol 52 (7) ◽

pp. 1029-1041 ◽

Cited By ~ 26

Author(s):

Gwen H. Thomas ◽

Michael Falk ◽

Osvald Knop

Keyword(s):

Crystal Structure ◽

Water Molecule ◽

Infrared Spectra ◽

Vibrational Spectra ◽

Distinct Type ◽

Vibrational Coupling ◽

Infrared Studies ◽

Crystalline Hydrates

Infrared spectra of polycrystalline K2CuCl4•2H2O at different degrees of deuteration were recorded, between 4000 and 300 cm−1, at temperatures from −160 to 90 °C. The spectra confirm the existence of only one crystallographically distinct type of water molecule in the structure, on sites of symmetry C2r. Vibrational coupling of the bending fundamentals of the water molecule has been analyzed in detail. It is shown that the existence and magnitude of such coupling may be used to predict, from the spectrum of a hydrate, the manner in which a water molecule participates in the crystal structure. The structure and the vibrational spectra of K2CuCl4•2H2O are compared with those of the closely related CuCl2•2H2O.

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The Vibrational Spectra and Structure of Crystalline Oxanilide

Applied Spectroscopy ◽

10.1366/0003702794926317 ◽

1979 ◽

Vol 33 (1) ◽

pp. 32-36 ◽

Cited By ~ 4

Author(s):

G. N. R. Tripathi ◽

J. E. Katon

Keyword(s):

Infrared Spectra ◽

Vibrational Spectra ◽

Trans Configuration ◽

Spectral Features ◽

Vibrational Coupling ◽

Laser Raman ◽

Fundamental Frequencies

Laser Raman and infrared spectra of crystalline oxanilide have been investigated in the region 4000 to 40 cm−1. Spectral features support a trans configuration for the molecule. Vibrational coupling between the two phenyl groups is observed to be negligible. The fundamental frequencies identified in the spectra are tentatively assigned to approximate amide and phenyl modes.

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Vibrational spectra of ammonium ammine-oxo-diperoxovanadate

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19821549 ◽

1982 ◽

Vol 47 (6) ◽

pp. 1549-1555 ◽

Cited By ~ 12

Author(s):

Peter Schwendt ◽

Miloslav Pisárčik

Keyword(s):

Raman Spectrum ◽

Bond Length ◽

Raman Spectra ◽

Vibrational Spectra ◽

Normal Coordinate Analysis ◽

Wave Number ◽

Infrared And Raman Spectra ◽

Normal Coordinate ◽

Mass Model ◽

Vibrational Coupling

Infrared and Raman spectra of solid NH4[VO(O2)2NH3], ND4[VO(O2)2ND3], 14/15NH4[VO(O2)214/15NH3] (about 50% 15N) and Raman spectrum of solution of NH4[VO(O2)2NH3] have been measured. Interpretation of the spectra was complemented by normal coordinate analysis in the approximation of point mass model (NH3). The results have shown that there exists coupling of vibrations of two V(O2) groups, which enables an explanation of differences between spectra of the mono- and diperoxo complexes. The vibrational coupling of VO and OO bonds within one V(O2) group probably causes small sensitivity of wave number of v(O-O) band to changes of d(O-O) bond length.

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