Structure of all-trans-Retinal in the T1 State As Determined by Raman Spectroscopy: A Set of Carbon-Carbon and Carbon-Oxygen Stretching Force Constants Determined by the Normal Coordinate Analysis of the T1 Raman Lines of the Undeuterated and Variously Deuterated Retinals

1995 ◽  
Vol 99 (18) ◽  
pp. 7160-7171 ◽  
Author(s):  
Yumiko Mukai ◽  
Motoko Abe ◽  
Yuko Katsuta ◽  
Sumiyo Tomozoe ◽  
Masayoshi Ito ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Normal Coordinate

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

Schwingungsberechnungen des Hexathiometadiphosphatanions P2S62-

1988 ◽  
Vol 43 (5) ◽  
pp. 494-496 ◽  
Author(s):  
Lothar Ohse ◽  
Wolfgang Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Field Potential ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Initial Force

A normal coordinate analysis for the Hexathiometadiphosphate anion P2S62- was performed, based on a simple initial force field. The force field was refined by adjusting the symmetry force constants to approximate the observed frequencies. The final force field, potential energy distribution (PED) and mean amplitudes of vibration are also given. Based on the normal coordinate analysis a new assignment of the P2S62- frequencies is proposed.

Darstellung, Schwingungsspektren und Normalkoordinatenanalyse der 10B-und 11B-Isotopomeren von [B2(NCS)6]2- sowie Kristallstruktur von (Ph3P=N=PPh3)2[B2(NCS)6] / Preparation, Vibrational Spectra and Normal Coordinate Analysis of the 10B and 11B Isotopomers of [B2(NCS)6]2- and Crystal Structure of (Ph3P=N=PPh3)2[B2(NCS)6]

1996 ◽  
Vol 51 (4) ◽  
pp. 551-556 ◽  
Author(s):  
W. Preetz ◽  
B. Steuer
Keyword(s):  
Crystal Structure ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
X Ray ◽  
Fractionated Crystallization ◽  
Good Agreement

Abstract By reaction of [B6H6]2- with a solution of (SCN)2 in dichloromethane in the presence of solid KOH the hexaisothiocyanatodiborate anion [B2(NCS)6]2- is formed and can be isolated by fractionated crystallization. The crystal structure of (PNP)2[B2(NCS)6] has been determined by single crystal X-ray diffraction analysis; triclinic space group P1̄ with a=12,282(5), b=12,416(5), c=14,155(5)Å, a=68,36(5), β=70,59(5), γ=80,93(5)°.The [B2(NCS)6]2- anion reveals a staggered conformation with nearly local D3d symmetry and a B-B bond length of 1,73(2) Å. Using the crystallographic data a normal coordinate analysis has been performed. With a set of 12 force constants (e.g. fd(BB)=3,62, fd(BN)=4,21 mdyn/Å) a good agreement between observed and calculated frequencies for the 10B and 11B isotopomers has been achieved. The potential energy distribution on the force constants reveals strong vibrational couplings within the B2N6 framework.

Infrared spectra of KH2F3 and the structure of the H2F3− ion

1967 ◽  
Vol 45 (12) ◽  
pp. 1347-1350 ◽  
Author(s):  
A. Ažman ◽  
A. Ocvirk ◽  
D. Hadži ◽  
Paul A. Giguère ◽  
Michel Schneider
Keyword(s):  
Solid State ◽  
Infrared Spectra ◽  
Infrared Absorption ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Hydrogen Atoms ◽  
Normal Coordinate ◽  
Bending Modes

The infrared absorption of KH2F3 and KD2F3in the solid state was measured between 4 000 and 200 cm−1 The observed bands can be assigned to the stretching and bending modes of the bent H2F3− ion. A normal coordinate analysis was carried out to determine the Urey–Bradley force constants. The results suggest that the hydrogen atoms are not exactly halfway between two fluorine atoms, contrary to the case of the HF2− ion.Les spectres infrarouges de KH2F3 et KD2F3 à l'état solide ont été mesurés entre 4 000 et 200 cm−1 afin d'identifier les vibrations fondamentales de l'anion H2F3−. Les constantes de forces de rappel selon le modèle de Urey–Bradley ont pu être déterminées par analyse des coordonnées normales. Les résultats indiquent que les atomes d'hydrogène ne sont pas exactement à mi-chemin entre deux atomes de fluor, contrairement au cas de l'ion HF2−.

Darstellung und Schwingungsspektren von cis- und trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I sowie Normalkoordinatenanalyse von trans-[OsClBr(acac)2]/Synthesis and Vibrational Spectra of cis- and trans-[OsXY(acac)2], X ≠ Y = Cl, Br, I, and Normal Coordinate Analysis of trans-[OsClBr(acac)2]

1998 ◽  
Vol 53 (2) ◽  
pp. 227-231
Author(s):  
K. Dallmann ◽  
W. Preetz
Keyword(s):  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Vibrational Modes ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Stretching Vibrations ◽  
Cis And Trans ◽  
Ir And Raman ◽  
Good Agreement

Abstract In the reaction of K2[OsX3 Y3] with boiling water/acetylacetone (1:1) the six mixed com­plexes cis-and trans-[OsX2 (acac)2] (X ≠ Y = Cl, Br, I) are formed, which have been purified by column chromatography with toluene on silica gel. The IR and Raman spectra (10K) show the intraligand vibrations of the acac groups with nearly constant frequencies and the stretching vibrations of OsO in the range 460-696, of OsCl at 315-345, of OsBr at 210-225, and of Osl at 160-175 cm-1 . A normal coordinate analysis based on a modified valence force field was performed for trans-[OsClBr(acac)2] and the vibrational modes have been assigned. With a set of 32 force constants, taking into account the intraligand vibrations, a good agreement between observed and calculated frequencies has been achieved. The valence force constants are fd (OsCl•) = 1.75, fd(OsBr′) = 1.63 and fd (OsO) = 3.27 mdyn/Å.

Common Oxygen Binding Site in Hemocyanins from Arthropods and Mollusks. Evidence from Raman Spectroscopy and Normal Coordinate Analysis

1994 ◽  
Vol 116 (17) ◽  
pp. 7682-7691 ◽  
Author(s):  
Jinshu Ling ◽  
Lisa P. Nestor ◽  
Roman S. Czernuszewicz ◽  
Thomas G. Spiro ◽  
Robert Fraczkiewicz ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Binding Site ◽  
Normal Coordinate Analysis ◽  
Oxygen Binding ◽  
Normal Coordinate

Die Schwingungsspektren von μ-Οxο- und μ-Nitridokomplexen des Rutheniums and Rheniums / Vibrational Spectra of μ-Oxo and µ-Nitrido Complexes of Ruthenium and Rhenium

1975 ◽  
Vol 30 (3-4) ◽  
pp. 210-214 ◽  
Author(s):  
Rainer Mattes ◽  
Mohamed Moumen ◽  
Ingeborg Pernoll
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Nitrido Complexes ◽  
Tetramethylammonium Salts

The infrared and Raman spectra of potassium and tetramethylammonium salts of the dinuclear anions M2OX104- and M2NX8(H2O)23-, with M=Ru, Re and X=Cl, Br, have been registered and assigned on the basis of a normal coordinate analysis. The totally symmetric vibrations νsΜ2Ο (νsM2N), νsMXa,x(νsM—OH2) and δsOMX (δsNMX) show considerable mixing. The force constants of the bridge bonds are 3.9 mdyn/Å for the μ-oxo-and 5.1 mdyn/Å for the μ-nitrido-compounds, the respective stretch-stretch interaction constants 0.45 and 0.6 mdyn/Å.

Laser Raman Spectra and Normal Coordinate Analysis of Some Uranyl Tetrachloride Complexes

1980 ◽  
Vol 34 (3) ◽  
pp. 327-331 ◽  
Author(s):  
Ken Ohwada
Keyword(s):  
Raman Spectra ◽  
Point Group ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Normal Coordinate ◽  
Magic Formula ◽  
Vibrational Assignments ◽  
Laser Raman ◽  
Laser Raman Spectra ◽  
Group D

Laser Raman spectra of uranyl tetrachloride complexes [K2UO2Cl4, Rb2UO2Cl4, Cs2UO2Cl4, (NH4)2UO2Cl4] have been measured in the region from 3500 to 10 cm−1. Vibrational assignments as well as normal coordinate analyses have been carried out with the assumption that all the complexes contain discrete (UO2Cl4)2− ions belonging to a point group D4h. To understand the nature of the uranyl bonds in the complexes, approximate π-bonding energies of such bonds have been estimated from the U—O stretching force constants. The reliability of the values obtained are discussed in detail on the basis of Mulliken's magic formula.

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