The Diode–Laser Spectrum of Phosphoryl Chloride (ClPO)

IR Spectroscopy of OP−X and Derivatives: Mistaken Identity on a Large Scale

“…A Gaussian line shape of fwhm 4 cm -1 was applied to generate the simulated contours, shown in Figure . The A‘ symmetry of the OP stretch mode allows a-type or b-type rovibrational transitions, although Bell et al found that a-type lines predominate . Clearly, neither the a-type nor the b-type simulations of Figure correspond to the experimental spectrum.…”

“…The IR spectrum of OPCl reported in these papers, however, casts doubt on the work. A considerable discrepancy exists between the accurate OP stretch band center of OPCl determined by diode laser measurements (1263.007 cm -1 ) and the value of 1273 cm -1 quoted by Allaf …”

“…5 The IR spectrum of OPCl reported in these papers, however, casts doubt on the work. A considerable discrepancy exists between the accurate OP stretch band center of OPCl determined by diode laser measurements (1263.007 cm -1 ) 6 and the value of 1273 cm -1 quoted by Allaf. 2 In this paper, we set out to thoroughly assess earlier low resolution IR work on OP-X molecules, [2][3][4][5]7 related NSderivatives NSCN 8 and NSSCN, 9 and antimony oxide trihalides.…”

“…The key to several pyrolytic syntheses (OPF, OPBr, OPCN, OPSCN) [2][3][4][5] was initial generation of OPCl. To investigate whether the low resolution (4 cm -1 ) spectrum reported in these publications is indeed OPCl, the contour of the OP stretch band was simulated using accurate rotational and centrifugal distortion constants of OP 35 Cl from the work of Bell et al 6 Spectral line position and intensities were generated with the SPFIT/SPCAT programs of Pickett, 16 assuming a temper- Including the OP 37 Cl isotopomer in the simulations would not help the comparison as its band center is slightly shifted to lower wavenumber (-0.004 cm -1 at the B3LYP/aug-cc-pVTZ level).…”

Maximising rovibrational assignments in the ν1 band of NSCl by spectral analysis by subtraction of simulated intensities (SASSI)

“…Loomis-Wood plots allow assignment of regularly spaced series of transitions based on visual pattern recognition, which is an excellent method of assigning well resolved or prominent spectral transitions even for asymmetric top molecules [18][19][20]. However, reduction of the spectrum to a list of peaks may result in some loss of information, e.g., when shoulder or coincident peaks are not detected as separate features.…”