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Title: High-Resolution Infrared Studies of Perdeutero-Spiropentane, C5D8

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 v15 (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 [1]. 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.
Authors:
 [1] ;  [1] ;  [1] ;  [1] ;  [2]
  1. Oregon State Univ., Corvallis, OR (United States). Dept. of Chemistry
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
OSTI Identifier:
1322496
Report Number(s):
PNNL-SA--118043
Journal ID: ISSN 0022-2852
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Molecular Spectroscopy; Journal Volume: 325
Publisher:
Elsevier
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Spiropentane; C5H8 and C5D8; High-resolution infrared spectrum; Rovibrational constants; Molecular structure: DFT study