Normal Coordinate Treatments and Calculated Thermodynamic Properties of Phosphoryl Fluorodichloride, Phosphoryl Chlorodifluoride, Thiophosphoryl Bromide, Thiophosphoryl Fluorodibromide, and Thiophosphoryl Bromodifluoride

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Abstract:

The Raman and ir spectra of phosphoryl dichlorofluoride, phosphoryl difluorochloride, thiophosphoryl tribromide, thiophosphoryl dibromofluoride, and thiophosphoryl difluorobromide were collected and examined for the most probable values for the wavenumbers, intensities, and depolarization factors. The data are as follows: The Raman displacements Δσ in cm−1, the relative intensities I, and the depolarization factors p are for POFCI2: Δσ (I) p = 207(3.6)0.55, 254(1.8)6/7, 330(1)0.6, 372(3.4)6/7, 386(5.5)0.3, 547(10)0.05, 620(w)6/7, 894(w)0.45, and 1331(m)p; for POF2Cl: 274(10)0.65, 274 (calculated), 410(17)0.23, 424(7)6/7, 424 (calculated), 618(10)0.05, 895(m)0.1, 948(w)6/7, and 1358(m)0.2; for PSBr3: 115(5.5)6/7, 165(4.1)0.3, 179(5)6/7, 299 (10)0.05, 438(w)6/7, and 718(m)p; for PSFBr2: 129(7)0.6, 159.5(11)6/7, 219(10)0.5, 254(4)6/7, 274(5)0.3, 377(10)0.2, 470(w)6/7, 718(m)p, and 887 (v w)p; and for PSF2Br: 175(28)0.5, 231(3)6/7, 288(29)0.3, 298(w)6/7, 384(7)0.25, 462(w)0.1, 474(10)0.1, 711(9)0.1, 899(w)0.75, and 930(w)0.75. No published ir spectral data were found for POFCl2, POF2Cl, PSBr3, PSFBr2, and PSF2Br. Also normal coordinate treatments were conducted for POFCl2, POF2Cl, PSFBr2, and PSF2Br on the basis of the Cs model and the one for PSBr3 on the basis of the C 3v model. The results of these treatments established the above listed wavenumbers as fundamentals and lend support for 424 and 274 cm−1 bands for POF2Cl as the missing Raman bands. The F matrix elements obtained for these molecules were determined in such a way that F matrix elements common to POF3, POF2Cl, POFCl2, and POCl3 had nearly the same values and those common to PSF3, PSF2Br, PSFBr2, and PSBr3 also had nearly the same values. Finally, the values of the thermodynamic properties for these substances were computed for the ideal gaseous state using the rigid rotator harmonic oscillator approximation at 1 atm from 200 to 1000 K.

Keywords: Infrared spectra; Molecular structure; Raman spectroscopy

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370271779948628

Affiliations: 1: IIT Research Institute, Chicago, Illinois 60616; correspondence address: Joseph S. Ziomek, IIT Research Institute, 10 West 35th Street, Chicago, Ill. 60616 2: DePaul University, Chicago, Illinois 60614 3: DePaul University, Chicago, Illinois 60614; present address: Roosevelt University, Physics Department, Chicago, Ill.

Publication date: March 1, 1971

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