A scaled quantum mechanical force field for the sulfuryl halides. I. The symmetric halides SO2X2 (X=F, Cl, Br).
Force fields and vibrational wavenumbers were calculated for the molecules SO2X2 (X=F, Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO2F2 and SO2Cl2 were compared with the theoretical results and revised, and new low temperature infrared and Raman data were obtained for SO2Cl2. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. Adjusted wavenumbers were also predicted for the still unknown SO2Br2. A comparison is made with results published for the VO2X2- anions.
Fernández
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LE
Instituto de Química y Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 S.M. de Tucumán, Argentina.
Verón
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MG
Varetti
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EL
D002712:Chlorides; D008958:Models, Molecular; D008962:Models, Theoretical; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013441:Sulfinic Acids / Q000737:chemistry; D013455:Sulfur / Q000737:chemistry*
D002712:Chlorides; D013441:Sulfinic Acids; D013455:Sulfur; C044255:sulfonyl chloride