Vibrational analysis of alkyl bromides. II. Secondary bromides

1977 ◽  
Vol 55 (19) ◽  
pp. 3413-3419 ◽  
Author(s):  
G. A. Crowder ◽  
Maurice Iwunze
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Average Error ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Vibrational Assignments ◽  
Valence Force Field ◽  
Alkyl Bromides

Infrared and Raman spectra were obtained for 2-bromopentane, 3-bromopentane, 2-bromohexane, and 3-bromohexane. Vibrational assignments were made for several conformers of each compound with the aid of normal coordinate calculations. A 48 parameter modified valence force field was obtained that fit 221 frequencies of three conformers of 2-bromopentane, 4 conformers of 3-bromopentane, and 1 conformer of 2-bromobutane with an average error of 4.1 cm−1. This force field was transferred to the bromohexanes, with good results.

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.

Raman Spectra of Gases. XXII. (CH3)3SiCl, (CD3)3SiCl and Some Normal Coordinate Calculations on (CH3)3SiNCO and (CH3)3SiNCS

1979 ◽  
Vol 33 (4) ◽  
pp. 364-371 ◽  
Author(s):  
J. R. Durig ◽  
M. Jalilian
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Force Constants ◽  
Normal Coordinate ◽  
Vibrational Coupling ◽  
Valence Force ◽  
Vibrational Assignments ◽  
Valence Force Field ◽  
Normal Coordinate Calculation

The Raman spectra (0 to 3600 cm−1) of gaseous (CH3)3SiCl and (CD3)3SiCl have been recorded. It was possible to resolve the symmetric and antisymmetric SiC3 deformations. The spectra are discussed in detail and previous vibrational assignments are compared. A normal coordinate calculation has been carried out utilizing a modified simple valence force field. The extent of the vibrational coupling has been determined. It is believed that the main force constants should be transferable to other substituted trimethylsilyl compounds and this transferability is demonstrated by some normal coordinate calculations for trimethylsilylisocyanate and trimethylsilylisothiocyanate.

The vibrational spectra of some phenylmercuric halides and diphenylmercury

1977 ◽  
Vol 30 (9) ◽  
pp. 1905 ◽  
Author(s):  
CG Barraclough ◽  
GE Berkovic ◽  
GB Deacon
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field ◽  
Phenylmercuric Chloride ◽  
Good Agreement

The Raman spectra of phenylmercuric chloride, phenylmercuric bromide, phenylmercuric iodide and diphenylmercury, and the infrared and Raman spectra of diphenylmercury in solution are reported. Using the previously reported infrared spectra of these compounds, vibrations were assigned, normal coordinate analyses were performed and frequencies were calculated using a valence force field. Good agreement was achieved between observed and calculated frequencies. The structure of diphenyl-mercury in solution is discussed.

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

Studies of silyl and germyl group VI species. Part VI. Synthesis and vibrational spectra of methylthiosilanes

1981 ◽  
Vol 59 (19) ◽  
pp. 2909-2920 ◽  
Author(s):  
John E. Drake ◽  
Boris M. Glavinčevski ◽  
Layla N. Khasrou
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Group Vi ◽  
Valence Force ◽  
Valence Force Field ◽  
Ir And Raman

Methylthiosilanes of the type (CH3)nH3−nSiSCH3, n = 0–3, and (CH3)HSi(SCH3)2 have been prepared. Their ir and Raman spectra were recorded and assigned. The assignments were supported by normal coordinate analyses based on a modified valence force field.

Vibrational spectra and a force field for H2S3 and H2S4

1969 ◽  
Vol 47 (10) ◽  
pp. 1633-1637 ◽  
Author(s):  
H. Wieser ◽  
P. J. Krueger ◽  
E. Muller ◽  
J. B. Hyne
Keyword(s):  
Force Field ◽  
Least Squares ◽  
Concentration Dependence ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Average Error ◽  
Infrared And Raman Spectra ◽  
Valence Force Field ◽  
Least Squares Fit ◽  
Complete Assignment

The infrared and Raman spectra of H2S3 and H2S4 in CCl4 and CS2 solutions are reported and a complete assignment is presented. On the basis of the spectra and their temperature and concentration dependence, H2S3 is considered to be in the GG and H2S4 in the GG′G conformation. A valence force field is derived which provides a least-squares fit between observed and calculated frequencies for both molecules simultaneously, with an average error of 1.5 cm−1 (or 0.4%) over all frequencies.

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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