Vibrations moléculaires du nitrate de di-μ-hydroxo-bis(diammine) platine (II) [(NH3)2Pt(OH)2Pt(NH3)2](NO3)2. Partie 2: analyse en coordonnées normales

1982 ◽  
Vol 60 (17) ◽  
pp. 2222-2228 ◽  
Author(s):  
Alain J. P. Alix ◽  
Michel Manfait ◽  
Odile Krug ◽  
Théophile Theophanides
Keyword(s):  
Vibrational Energy ◽  
Normal Modes ◽  
Dimeric Complex ◽  
Normal Coordinate ◽  
Model Approximation ◽  
Mass Model ◽  
Deuterated Analog ◽  
Square Planar ◽  
Modes Of Vibration ◽  
Related Compounds

A full normal coordinate analysis of the skeleton [N2′ Pt O2′ Pt N2′] of the di-μ-hydroxo-bis(diammine) platinum(II) nitrate has been performed according to the Point Mass Model approximation and assuming a D2h molecular symmetry.The method of construction of a set of 18 independent symmetry valence coordinates was based on the theory of molecular vibrations in dependent rectilinear coordinates. A refined general valence force field which reproduces satisfactorily the frequencies of the molecule and its deuterated analog has been obtained. Calculations of all distributions of vibrational energy allow us to descry ibe all normal modes of vibration and especially the ones related to the square planar ring modes (Pt2O2) showing evidence of strong couplings.In addition we have calculated independently some fragments of the whole dimeric complex, which may be used for comparison with related compounds.

Normal Coordinate Analysis of Benitoite (BaTiSi3O9) and its Constituent Ring

1992 ◽  
Vol 291 ◽  
Author(s):  
Charles C. Kim ◽  
M. I. Bell ◽  
D. A. McKeown
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Structure Space ◽  
New Information ◽  
Atomic Interactions ◽  
Modes Of Vibration

ABSTRACTThe normal modes of vibration and their frequencies are calculated for benitoite, a mineral whose crystal structure (space group D23h) consists of three-membered silicate rings (Si3O9) linked by Ba+2 and Ti+4 ions. The calculation unambiguously assigns the normal modes to the lines in the Raman and infrared spectra and determines the atomic interactions. On the assumption that mode mixings and splittings due to inter-ring interactions are small, the normal frequencies of the isolated ring of C3h, symmetry are determined. The identification of normal modes characteristic of three-membered silicate rings may prove to be a valuable guide in the interpretation of the infrared and Raman spectra of amorphous silicates, potentially leading to new information on the ring statistics of these materials.

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalysen von trans-[PtX2(acac)2], X = CI, Br, I, SCN / Crystal Structures, Vibrational Spectra and Normal Coordinate Analyses of trans-[PtX2(acac)2], X = Cl, Br, I, SCN

1996 ◽  
Vol 51 (10) ◽  
pp. 1400-1406 ◽  
Author(s):  
D. Rickert ◽  
W. Preetz
Keyword(s):  
Crystal Structures ◽  
Normal Modes ◽  
Force Constants ◽  
Monoclinic Space Group ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Modes Of Vibration

The crystal structures of trans-[PtCl2(acac)2](monoclinic, space group P21/c, a - 7.616(5), b = 12.759(5), c = 7.892(5) Å, β = 118.459(5)°, Z = 2), trans-[PtBr2(acac)2] (triclinic, space group P1̅, a = 7.502(5), b = 7.665(5), c = 8.155(5) Å, α = 114~508(5), β = 94.537(5), γ = 117.669(5)°. Z = 1) and trans-[Pt(SCN)2(acac)2] (triclinic, space group P1̅ , a = 7.9095(10), b = 7.9393( 10), c = 7.9631 Å, a = 114.051 (10), β = 100.955(10), γ = 100.573(10)°, Z = 1) have been determined by single crystal X-ray diffraction analysis. The crystal structure of trans- [Ptl2(acac)2] is known from the literature. To enhance the spectroscopic resolution, the IR and Raman spectra of the four complexes have been measured at low temperature (10 K). Using the X-ray data, normal coordinate analyses based on a modified valence force field have been performed and the normal modes of vibration for the octahedral skeleton [PtX2O4] have been assigned. With a set of 19 or 23 force constants taking into account the inner-ligand vibrations a good agreement between observed and calculated frequencies has been achieved. The valence force constants are e.g.fd (PtCl) = 2.16, fd (PtBr) = 1.45, fd (PtI) = 1.01, fd (PtS) = 1.80 mdyn/Å, and fd (PtO) ranges from 1.89 to 1.91 mdyn/Å.

Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalysen von Tetrahalogenooxalatoosmaten (IV), [OsX4(ox)]2-, X = Cl, Br, I / Crystal Structures, Vibrational Spectra and Normal Coordinate Analyses of Tetrahalogenooxalatoosmates (IV), [OsX4(ox)]2-, X = Cl, Br, I

1997 ◽  
Vol 52 (3) ◽  
pp. 315-322 ◽  
Author(s):  
W. Preetz ◽  
A. Krull
Keyword(s):  
Crystal Structures ◽  
Normal Modes ◽  
Force Constants ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Modes Of Vibration

Abstract The crystal structures of [(C5H5N)2CH2][OsCl4(ox)] (monoclinic, space group I2/m, a = 10.260(5), b = 13.841(5), c = 12.273(5) Å, β = 92.050(5)°, Z = 4), [(C5H5N)2CH2][OsBr4(ox)]·H2O(monoclinic, space group P21/n, a = 11.666(3),b = 11.591(5), c = 14.926(2) Å, β = 102.45(2)°, Z = 4) and [P(C6H5)4]2 [OsI4(ox)]·2CH2Cl2 (triclinic, space group P1̄, a = 14.597(2), b = 11.9185(9), c = 22.5624(14) Å, α = 80.284(8), β = 78.903(8), γ = 69.432(8)°, Z = 2) have been determined by single crystal X-ray diffraction analysis. The IR and Raman spectra of the three complexes were measured at room temperature. Using the molecular parameters of the X-ray determinations normal coordinate analyses based on a modified valence force field have been performed and the normal modes of vibration are assigned. With a set of 25 force constants and taking into account the innerligand vibrations a good agreement between observed and calculated frequencies has been achieved. The valence force constants of the X-Os-X axis are fd(OsCl) = 1.77, fd(OsBr) = 1.48, fd(OsI) = 1.0 mdyn/Å, of the X′-Os-O• axes are fd(OsCl′) = 1.88, fd(OsBr′) = 1.6, fd(OsI′) =1.1 mdyn/Å and fd(OsO•) ranges from 2.7 to 2.8 mdyn/Å.

Kristallstrukturen, Schwingungsspektren und Normalkoordinaten- analysen von cis- und trans-[OsX2(acac)2], X = Cl, Br, I / Crystal Structures, Vibrational Spectra and Normal Coordinate Analyses of cis- and trans-[OsX2(acac)2], X = Cl, Br, I

1997 ◽  
Vol 52 (8) ◽  
pp. 965-974 ◽  
Author(s):  
K Dallmann ◽  
W Preetz
Keyword(s):  
Crystal Structures ◽  
Normal Modes ◽  
Force Constants ◽  
Monoclinic Space Group ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Modes Of Vibration

The crystal structures of trans-[OsCl2(acac)2] (triclinic, space group P1̄, a = 7.4114(5), b = 7.6419(9), c = 7.9944(6) Å, α = 62.692(7), β = 87.687(6), γ = 60.667(6)°, Z = 1), trans-[OsBr2(acac)2] (triclinic, space group P1̄, a = 7.467(3), b = 7.621(3), c = 8.260(3) Å, α = 115.03(3), β = 92.78(3), γ = 117.91(3)°, Z = 1), cis-[OsCl2(acac)2] (monoclinic, space group C2/c, a = 13.8532(13), b = 7.7990(8), c = 13.6202(12) Å, β = 108.375(10)°, Z = 4) and cis-[OsBr2(acac)2] (monoclinic, space group C2/c, a = 13.944(2), b = 8.0347(13), c = 13.743(2) Å, β = 106.757(12)°, Z = 4) have been determined by single crystal X-ray diffraction analysis. To enhance the spectroscopic resolution, the IR and Raman spectra of the six complexes have been measured at low temperature (10 K). Using the molecular parameters of the X-ray determinations normal coordinate analyses based on a modified valence force field have been performed for trans-[OsCl2(acac)2], trans-[OsBr2(acac)2] and cis-[OsCl2(acac)2], and the normal modes of vibration assigned. With sets of 31 or 32 force constants, taking into account the innerligand vibrations, a good agreement between observed and calculated frequencies has been achieved. The valence force constants for the X-Os-X axes are fd(OsCl) = 1.81, fd(OsBr) =1.61 mdyn/Å, and for the Cl′-Os-O* axis are fd(OsCl’) = 1.94, fd(OsO*) = 2.81 mdyn/Å and fd(OsO) ranges from 3.27 to 3.31 mdyn/Å.

Darstellung, Kristallstruktur, Schwingungsspektren und Normalkoordinatenanalyse von [Os(acac)3]/ Synthesis, Crystal Structure, Vibrational Spectra, and Normal Coordinate Analysis of [Os(acac)3]

1998 ◽  
Vol 53 (2) ◽  
pp. 232-238 ◽  
Author(s):  
K. Dallmann ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Normal Modes ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
X Ray ◽  
Modes Of Vibration ◽  
Ir And Raman ◽  
Good Agreement

Abstract In the reaction of K2[OsCl6] with boiling water/acetylacetone (1:1) a mixture of different chloro-acetylacetonato complexes is formed, from which [Os(acac)3] can be isolated by column chromatography with dichloromethane on silica gel. The crystal structure of [Os(acac)3] (mo­noclinic, space group P21/c,a = 13.968(5), b = 7.517(5), c = 16.455(5) Å ,β = 98.939(5)°, Z = 4) has been determined by single crystal X-ray diffraction analysis. High resolution IR and Raman spectra were measured at low temperature (10K). Based on the molecular parameters of the X-ray structure determination a normal coordinate analysis has been performed and the normal modes of vibration 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(OsO) = 3.19 and fd(OC) = 6.74 mdyn/Å.

The Infrared and Raman Spectra of Dimethyliodoarsine

1972 ◽  
Vol 50 (16) ◽  
pp. 2691-2696 ◽  
Author(s):  
H. F. Shurvell ◽  
M. R. Gold ◽  
A. R. Norris
Keyword(s):  
Raman Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Laser Raman ◽  
Laser Raman Spectra ◽  
Modes Of Vibration ◽  
Normal Coordinate Calculation

The infrared and laser–Raman spectra of liquid dimethyliodoarsine, (CH3)2AsI, have been recorded. Assignments of the observed frequencies have been made to the 24 normal modes of vibration of the molecule. A normal coordinate calculation has been carried out in support of the assignment.

Kristallstrukturen, 195Pt-NMR-Verschiebungen, Schwingungsspektren und Normalkoordinatenanalysen von trans-Dihalogeno-bis(oxalato)platinaten(IV), trans-[PtX2(ox)2]2-, X = Cl, Br, I / Crystal Structure, 195Pt NMR Chemical Shifts, Vibrational Spectra, and Normal Coordinate Analyses of trans-Dihalogeno-bis(oxalato)platinates(IV), trans-[PtX2(ox)2]2-, X = Cl, Br, I

1998 ◽  
Vol 53 (1) ◽  
pp. 93-100 ◽  
Author(s):  
W. Preetz ◽  
J.-G. Uttecht
Keyword(s):  
Chemical Shifts ◽  
Normal Modes ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Normal Coordinate ◽  
Orthorhombic Space Group ◽  
Valence Force ◽  
Space Group ◽  
X Ray ◽  
Modes Of Vibration

By reaction of (n-Bu4N)2[Pt(ox)2] with elemental halogens in dichloromethane the complexes trans-[PtX2(ox)2]2- (X = Cl, Br, I) are formed. The crystal structures of trans-(py2CH2)[PtCl2(ox)2] · C4H6O3 (1) (monoclinic, space group P21/n, a = 12.119(3), b = 14.926(2), c = 12.666(4) Å, β = 91.26(3)°, Z = 4), trans-(py2CH2)[PtBr2(ox)2] (2) (monoclinic, space group P21/n, a = 7.402(8), b = 16.997(3), c = 14.898(3) Å, β = 98.15(3)°, Z = 4) and trans-(py2CH2)[PtI2(ox)2] ·C3H7NO (3) (orthorhombic, space group Pnma, a = 10.380(9), b = 13.973(2), c = 17.440(4) Å, Z = 4) have been determined by single crystal X-ray diffraction analysis. Highly resolution IR and Raman spectra were measured at low temperature (10 K). Using the molecular parameters of the X-ray determinations normal coordinate analyses based on a modified valence force field have been performed and the normal modes of vibration are assigned. The valence force constants are fd(PtCl) = 2.19, fd(PtBr) = 1.68, fd(PtI) = 1.28 mdyn/Å and fd(PtO) ranges from 2.71 to 2.82 mdyn/Å. The observed 195Pt NMR shifts are δ(195Pt) = 6472.4 (X = Cl), 6027.1 (Br) and 5142.7 ppm (I).

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

Normal modes of vibration of a model peptide adopting the C7 C5 structure

2009 ◽  
Vol 24 (6) ◽  
pp. 543-552 ◽  
Author(s):  
P. LAGANT ◽  
G. VERGOTEN ◽  
G. FLEURY ◽  
M.H. LOUCHEUX-LEFEBVRE
Keyword(s):  
Normal Modes ◽  
Model Peptide ◽  
Modes Of Vibration
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