Perdeutero-spiropentane (C₅D₈) has been synthesized and infrared and Raman spectra are reported for the first time. Wavenumber assignments are made for most of the fundamental vibrational modes. Gas phase infrared spectra were recorded at a resolution (0.002 cm⁻¹) sufficient to resolve individual rovibrational lines and show evidence of strong Coriolis and/or Fermi resonance interactions for most bands. However a detailed rovibrational analysis of the fundamental ν₁₅ (b₂) parallel band proved possible and a fit of more than 1600 lines yielded a band origin of 1053.84465(10) cm⁻¹ and ground state constants (in units of cm⁻¹): B0 = 0.1120700(9), DJ = 1.51(3) x10⁻⁸, DJK = 3.42(15) x10⁻⁸. We note that the B0 value is significantly less than a value of Ba = 0.1140 cm⁻¹ calculated using structural parameters from an earlier electron diffraction (ED) study, whereas one expects Ba to be lower than B0 because of thermal averaging over higher vibrational levels. A similar discrepancy was noted in an earlier study of C₅H₈ . The structural and spectroscopic results are in good accord with values computed at the anharmonic level using the B3LYP density functional method with a cc-pVTZ basis set.
Funding Statement (additional comments about funding)
J. Nibler acknowledges a Camille and Henry Dreyfus Senior Scientist Mentor Award which provided support of B. Erickson. The infrared spectra were recorded at the Pacific Northwest National Laboratory (PNNL) located in Richland, WA, USA. The Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830.
description.provenance : Submitted by Blake Erickson (firstname.lastname@example.org) on 2016-06-01T20:55:54ZNo. of bitstreams: 1EricksonBlakeA2016.pdf: 1084073 bytes, checksum: 37212a1c1566b51fc808ebfe03bf33d8 (MD5)
description.provenance : Approved for entry into archive by Patricia Black(email@example.com) on 2016-06-02T15:36:06Z (GMT) No. of bitstreams: 1EricksonBlakeA2016.pdf: 1084073 bytes, checksum: 37212a1c1566b51fc808ebfe03bf33d8 (MD5)
description.provenance : Made available in DSpace on 2016-06-02T15:36:06Z (GMT). No. of bitstreams: 1EricksonBlakeA2016.pdf: 1084073 bytes, checksum: 37212a1c1566b51fc808ebfe03bf33d8 (MD5)