VIBRATIONAL SPECTRA AND ASSIGNMENTS OF FUNDAMENTALS OF 1,1-DIFLUOROCYCLOPROPANE AND ITS d2 AND d4 ISOTOPOMERS and Equilibrium Structure NORMAN C. CRAIG,Department.

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Presentation transcript:

VIBRATIONAL SPECTRA AND ASSIGNMENTS OF FUNDAMENTALS OF 1,1-DIFLUOROCYCLOPROPANE AND ITS d2 AND d4 ISOTOPOMERS and Equilibrium Structure NORMAN C. CRAIG,Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074, USA Norm.Craig@oberlin.edu DONALD C. MCKEAN, School of Chemistry, University of Edinburgh, EH9 3JJ, U. K. PETER GRONER, Department of Chemistry, University of Missouri at Kansas City, Kansas City, MO 641110-2499, USA

1,1-Difluorocyclopropane

STRUCTURE Substitution from MWa C1C2 1.464 (2) Å C2C3 1.553 (1) Å cyclopropaneb 1.515 Å Equilibrium – semi-experimental GS rotational consts. from MWa Vib.-rot. consts. from QC calcs. aA. T. Perretta; V. W. Laurie, J. Chem. Phys. 1975, 62, 2469. bW. T. Jones; B. P. Stoicheff, Can. J. Phys. 1964, 42, 2259.

VIBRATIONAL SPECTROSCOPY Assignment of vibrational fundamentals of the d0, d2, and d4 isotopomers. Infrared and Raman spectra. Scaled quadratic force fields – in symmetry coordinate space.

IR spectrum DFCP-d2 in the gas phase

Far-IR spectrum of DFCP-d2 in the gas phase

Raman spectrum of DFCP-d2 in the liquid phase

Raman spectrum of DFCP in the gas phase 

Semi-Experimental Equilibrium Structure GS rotational consts. from MW spectraa for d0, d0-1-13C1, d4, d4-1-13C1, d4-2-13C1 ’s from QC force fields - scaled harmonic, unscaled cubic GS rot. consts. ––’s––> equil. rot. consts. a A. T. Perretta; V. W. Laurie, J. Chem. Phys. 1975, 62, 2469.

Conclusions Assignments complete for vibrational fundamentals of DFCP-d0, d2, and d4. New harmonic force fields from QC calcs. and selective scaling in symmetry coord. space. Excellent agreement between predicted and observed frequencies. Semi-experimental equilibrium structure derived from GS rot. consts. (MW) of 5 isotopomers. Bond parameters agree to ±0.001 Å and ±0.1° for ’s computed with 2 DFT models and 2 MP2 models.

Acknowledgments Hong Yuan Hsin - spectroscopy Deacon Nemchick - spectroscopy Dreyfus Foundation - funding Oberlin College - funding