Complete Structure of the Anti Rotamer of 1,2-Difluoroethane from High-Resolution Infrared Spectroscopy

Abstract

B-type bands in the high-resolution, gas-phase infrared spectra of two isotopomers of 1,2-difluoroethane have been recorded and analyzed in detail. These bands are due to the in-plane, antisymmetric CCF bending fundamental (ν18) of the low-abundance anti rotamer of the d4 and 13C2 species and are centered at 264.257 and 279.410 cm-1, respectively. Watson-type rotational Hamiltonians have been fit to the ground state (GS) and excited vibrational state for each molecule. A complete structure for the anti rotamer has been derived from the GS rotational constants of these two isotopomers and the previously reported normal species. The r0 values are rCH = 1.092 Å, rCC = 1.506 Å, rCF = 1.400 Å, αCCH = 111.6°, αHCH = 110.7°, αCCF = 107.3°, and αFCH = 107.8°. These geometric parameters are compared with those of the gauche rotamer and together with values for both rotamers from ab initio calculations. The changes in the parameters between the two rotamers are discussed in relation to the gauche effect, the surprisingly lower electronic energy of the polar gauche rotamer.

Publisher

American Chemical Society

Publication Date

1-1-1997

Publication Title

Journal of Physical Chemistry A

Department

Chemistry and Biochemistry

Document Type

Article

DOI

https://dx.doi.org/10.1021/jp972687o

Language

English

Format

text

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