Vibrational Spectroscopy of 1,1-Difluorocyclopropane-d0, -d2, and -d4: The Equilibrium Structure of Difluorocyclopropane
Abstract
IR and Raman spectra are reported for 1,1-difluorocyclopropane-d0, -d2, and -d4, and complete assignments of vibrational fundamentals are given for these species. These assignments are consistent with predictions of frequencies, intensities, and Raman depolarization ratios computed with the B3LYP/cc-pVTZ quantum chemical (QC) model. Ground state rotational constants for five 13C and deuterium isotopomers, obtained from published microwave spectra, were "corrected" into equilibrium rotational constants. The needed vibration-rotation interaction constants were computed with QC models after scaling the force constants. A semi-experimental equilibrium structure, fitted to the equilibrium moments of inertia, is rC1C = 1.470(1) A, rCC = 1.546(1) A, rCF = 1.343(1) A, rCH = 1.078(1) A, alphaFCF = 109.5(1), alphaFCC = 119.4(1) degrees, alphaHCH = 116.7(1) degrees, alphaC1CH = 117.4(1) degrees, and alphaCCH = 117.1(1) degrees. This structure agrees within the indicated uncertainties with the ab initio structure obtained from an extrapolated set of CCSD(T)/aug-cc-pVnZ calculations except for rCC = 1.548 A. The F2C-CH2 bonds are significantly shortened and strengthened; the H2C-CH2 bond is significantly lengthened and weakened.
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References 18 · Cited by 20
- Authors
- Craig, N. C., Feller, D., Groner, P., Hsin, H. Y., McKean, D. C., & Nemchick, D. J.
- Affiliations
- Oberlin College (US)
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-03-10
- Volume
- 111
- Issue
- 13
- Pages
- 2498-2506
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2056639630
- Cited by
- 20
- References
- 18
- Citations by year
- 2019: 1 · 2016: 2 · 2015: 1 · 2014: 1 · 2013: 1 · 2012: 5
- FWCI
- 0.77
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Physical Chemistry A (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Spectroscopy › Molecular Spectroscopy and Structure
- Physical Sciences › Chemistry › Spectroscopy › Spectroscopy and Laser Applications
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- equilibrium geometry, isotopomers, vibrational assignment, IR and Raman spectra, rotational constants, vibration-rotation interaction constants, bond lengths and angles, B3LYP, CCSD(T)
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