THE HIGH-RESOLUTION MIDINFRARED FT SPECTRUM OF DIFLUORODIOXIRANE CF2O2 - THE GROUND, NU(1), NU(2) AND NU(8) STATES

The infrared spectrum of CF2O2 has been studied in the 800-1600 cm(-1) region with a resolution of ca. 0.003 cm(-1). Rotational fine structu re was resolved, and the supposed cyclic difluorodioxirane structure w ith C-2v symmetry, kappa = -0.0632, was confirmed. The nu(1) and nu(2) bands, which reveal a-type structure and are centered at 1466.591 and 917.905 cm(-1),respectively, and the c-type band nu(8) centered at 10 62.102 cm(-1) have been analyzed employing Watson's A-reduced Hamilton ian in the I-r representation. For each of these bands, between 4100 a nd 5600 lines were fitted, with sigma = 3.5-4 X 10(-4) cm(-1). No pert urbations were found. Ground state constants of the novel CF2O2 molecu le were determined for the first time from a fit of ca. 7500 ground st ate combination differences formed from transitions belonging to nu(1) , nu(2), and nu(8), which were fitted with sigma = 4 X 10(-4) cm(-1). The rotational constants A(0) = 0.26575541(28) cm(-1), B-0 = 0.2109565 3(14) cm(-1), and C-0 = 0.16266791(15) cm(-1) were determined. Assumin g a C-F bond length of 131.5 pm, the structural parameters d(CO) = 134 .9 pm, d(OO) = 157.6 pm, and angle (FCF) 109.05 degrees were derived. (C) Academic Press, Inc.