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.

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.

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.

Vibrational Spectra and Normal Coordinate Calculations of Chlorophosphazene Compounds. III. Polydichlorophosphazene

1982 ◽  
Vol 36 (3) ◽  
pp. 277-281 ◽  
Author(s):  
M. M. Coleman ◽  
J. Zarian ◽  
P. C. Painter
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Reasonable Agreement ◽  
Normal Modes ◽  
Normal Coordinate ◽  
Valence Force ◽  
Valence Force Field

Vibrational spectra and normal coordinate calculations of polydichlorophosphazene (PDP) are presented. The valence force field derived previously from the two conformers of octachlorocyclotetraphosphazene was directly transferred to a distorted “cis-plan” helical model of PDP without refinement. A reasonable agreement between the observed and calculated frequencies was obtained and the assignment of the normal modes of PDP is discussed.

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.

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.

Schwingungsspektren und Kraftkonstanten der Hexahalogeno-Komplexe des Technetium(IV) und Rhenium(IV)

1969 ◽  
Vol 24 (3) ◽  
pp. 403-407 ◽  
Author(s):  
Klaus Schwochau ◽  
Wolfgang Krasser
Keyword(s):  
Force Field ◽  
Infrared Spectra ◽  
Force Constants ◽  
Octahedral Structure ◽  
Fundamental Vibration ◽  
Rhenium Complexes ◽  
Valence Force ◽  
Valence Force Field ◽  
Bond Stretching

The Raman and infrared spectra of the potassium and caesium salts of [TcX6]-- and [ReX6]-- (X = F, Cl, Br, I) have been measured in the range from 1000 to 45 cm-1. The force constants are determined in the valence force field and in the standard Urey-Bradley field on the basis of the Oh-symmetry. The fundamental vibration ν6 is calculated from the force constants. Apart from the fluoro-compounds the bond-stretching force constants of the technetium complexes are shown to be smaller than those of the analogous rhenium complexes. Except for the iodo-compounds a distortion of the octahedral structure progressive in degree towards X = F can be concluded from the splitting of degeneracies.

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