Vibrational analysis of the propionate ion and its carbon-13 derivatives: infrared low-temperature spectra, normal-coordinate analysis, and local-symmetry valence force field

1987 ◽  
Vol 91 (18) ◽  
pp. 4701-4709 ◽  
Author(s):  
Masato. Kakihana ◽  
Minoru. Akiyama
Keyword(s):  
Low Temperature ◽  
Force Field ◽  
Vibrational Analysis ◽  
Local Symmetry ◽  
Normal Coordinate Analysis ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Temperature Spectra

scholarly journals The Vibrational Spectra of Silane and Germane Derivatives. Part IV. The Infrared and Raman Spectra of the Iodo(methyl)germanes

1971 ◽  
Vol 49 (18) ◽  
pp. 2931-2936 ◽  
Author(s):  
J. W. Anderson ◽  
G. K. Barker ◽  
J. E. Drake And ◽  
R. T. Hemmings
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
A Priori ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Fundamental Frequencies

The infrared and Raman spectra of the series of iodo(methyl)germanes, CH3GeI3, (CH3)2GeI2, and (CH3)3GeI have been recorded. A normal coordinate analysis based on a modified valence force field confirms the a priori assignments for all of the fundamental frequencies except the torsional modes.

Vibrational analysis and force field for some secondary iodides

1977 ◽  
Vol 55 (2) ◽  
pp. 310-317 ◽  
Author(s):  
G. Crowder ◽  
Zahra Najafi
Keyword(s):  
Force Field ◽  
Infrared Spectra ◽  
Vibrational Analysis ◽  
Zero Order ◽  
Average Error ◽  
Average Difference ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Wave Numbers

Normal coordinate calculations were made for 2-iodopropane and the three conformers of 2-iodobutane. A forty-seven parameter modified valence force field was used that fit eighty-four frequencies of those four molecules in the 250–1500 cm−1 region with an average error of 4.8 cm−1, or 0.6%. Infrared spectra were obtained for 2-iodopentane and 3-iodopentane, and zero-order normal coordinate calculations were made for three conformers of 2-iodopentane and for five conformers of 3-iodopentane. The SHH, SHH′, and SCH conformers of 2-iodopentane are present, along with one or two unidentified ones, and 3-iodopentane exists as a mixture of the SHH, SHH′, SCH, and SCH′ conformers. The force constants that were determined for the four conformers of 2-iodopropane and 2-iodobutane were transferred to the two secondary iodo-pentanes with good success. The average difference between observed and calculated wave-numbers for 164 frequencies of seven conformations of these two compounds was 5.8 cm−1.

Normalkoordinatenanalyse der 35Cl/37Cl-markierten Fluoro-Chloro-Platinate(IV), Cs2[PtFnCl6-n], n = 0-6 / Normal Coordinate Analysis of the 35Cl/37Cl Labelled Fluoro-Chloro-Platinates(IV), Cs2[PtF„Cl6-n, n = 0 – 6

1989 ◽  
Vol 44 (10) ◽  
pp. 1214-1220 ◽  
Author(s):  
P. Erlhöfer ◽  
W. Preetz
Keyword(s):  
Force Field ◽  
Raman Line ◽  
Excellent Agreement ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Geometric Isomers ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Trans Influence

Normal coordinate analyses for all compounds of the two series Cs2[PtF„35Cl6-n] and Cs2[PtF„37Cl6-n], n = 0-6, including the geometric isomers for n = 2, 3, 4 have been performed, based on a general valence force field. The excellent agreement of calculated and observed frequencies confirms the assignments of the vibrational spectra. Due to the stronger trans influence of Cl compared to F in all asymmetric F–Pt–Cl axes the Pt–Cl bonds are strengthened and the Pt–F bonds are weakened, as indicated by valence force constants for Pt–Cl approximately 20% higher, for Pt–F 20% lower, compared with the values calculated for symmetric Cl–Pt–Cl and F–Pt–F axes, respectively. The contour of the Raman line ν2 (Eg, Oh) of Cs2[PtCl6] is explained by the superposition of the calculated spectra for the six most frequent isotopomers Cs2[Pt35Cln37Cl6-n] present in mixtures with natural abundance of Cl isotopes (75,53% 35Cl, 24,47% 37Cl) by statistical distribution on the octahedron sites.

Normal Coordinate Analysis of Some Hexahalide Anions of IV Group Elements

1971 ◽  
Vol 26 (7) ◽  
pp. 1137-1139 ◽  
Author(s):  
M. N. Avasthi ◽  
M. L. Mehta
Keyword(s):  
Force Field ◽  
Force Constant ◽  
Normal Coordinate Analysis ◽  
Oxidation Number ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Isoelectronic Series ◽  
Titanium Zirconium

Abstract The normal coordinate analysis has been applied to the hexachloride and hexabromide of tin, titanium, zirconium and hafnium, using the Urey-Bradley force field (UBFF) and orbital valence force field (OVFF). It is observed that the stretching force constant increases as the oxidation number of the metal increases within isoelectronic series.

Force Field and Mean Amplitudes of Vibration of (NH2)2CX Compounds ( X = O, S, Se)

1982 ◽  
Vol 37 (11) ◽  
pp. 1289-1291
Author(s):  
Marcelo Campos ◽  
Guillermo Díaz
Keyword(s):  
Force Field ◽  
Matrix Method ◽  
Force Fields ◽  
Normal Coordinate Analysis ◽  
Vibrational Assignment ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Valence Force ◽  
Valence Force Field

Normal coordinate analysis of urea, thiourea and selenourea was performed on the basis of the general valence force field; Wilson’s FG matrix method has been used. The final force fields were obtained through an iterative selfconsistent method. The vibrational assignment for these molecules is discussed. Calculated mean amplitudes of vibration for the urea series and their deuterated derivatives are reported.

Schwingungsspektren und Normalkoordinatenanalyse der Bromo-Iodo-Osmate(IV), [OsBrnI6-n]2-, n = 0-6 / Vibrational Spectra and Normal Coordinate Analysis of Bromo-Iodo-Osmates(IV), [OsBrnI6-n]2-, n = 0-6

1992 ◽  
Vol 47 (12) ◽  
pp. 1667-1672 ◽  
Author(s):  
W. Preetz ◽  
M. Manthey
Keyword(s):  
Low Temperature ◽  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate ◽  
Geometrical Isomers ◽  
Valence Force ◽  
Valence Force Field ◽  
Point Groups ◽  
Ir And Raman

The IR and Raman spectra of the ten bromo-iodo-osmates(IV) [OsBrnI6-n]2-, n = 0-6, including the geometrical isomers for n = 2, 3, 4, have been recorded at low temperature. The vibrational spectra are completely assigned according to point groups Oh, D4h, C4v, C3v, and C2v, as supported by normal coordinate analyses based on a general valence force field. Due to the different trans-influences Br<I in asymmetric axes Br′–Os–I′, the Os–I′ bonds are strengthened and the Os–Br′ bonds are weakened, as indicated by valence force constants, for Os–I′ on average 4% higher and for Os–Br′ 4% lower, as compared with the values calculated for symmetric I–Os–I and Br–Os–Br axes, respectively.

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