A scaled quantum mechanical force field for the sulfuryl halides II. The SO(2)XF (X=Cl, Br) halides.
Force fields and vibrational wavenumbers were calculated for the molecules SO(2)XF (X=Cl, Br) using DFT techniques. The previously available experimental data and assignments for SO(2)ClF and SO(2)BrF were partially confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanics force fields for such molecules. A comparison of the obtained force constants is made with results previously published for the SO(2)X(2) molecules.
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.
Varetti
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EL
D002712:Chlorides / Q000737:chemistry*; D005459:Fluorides / Q000737:chemistry*; D011789:Quantum Theory; D013441:Sulfinic Acids / Q000737:chemistry*; D013458:Sulfur Dioxide
D002712:Chlorides; D013441:Sulfinic Acids; D013458:Sulfur Dioxide; C048899:sulfuryl fluoride; D005459:Fluorides