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Fourier transform microwave spectroscopy and molecular structure of the trans-1,2-difluoroethylene-hydrogen fluoride complex
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10.1063/1.3246841
/content/aip/journal/jcp/131/20/10.1063/1.3246841
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3246841

Figures

Image of FIG. 1.
FIG. 1.

The structures of the (a) vinyl fluoride- and (b) 1,1,2-trifluoroethylene- complexes (, HCl, HCCH).

Image of FIG. 2.
FIG. 2.

The geometrical parameters used in constructing the one-dimensional relaxed potential scan for trans-CHFCHF–HF. is the distance between the center of the bond and the H atom of HF. The angle between and the bond is , and is the angle between the HF molecular axis and .

Image of FIG. 3.
FIG. 3.

A one-dimensional relaxed potential scan for trans-CHFCHF–HF in which and are optimized while is varied in 10° steps from 0° to 180° (see Fig. 2). Two additional calculations are done to locate the two minima apparent in the figure. The points are joined by a cubic spline curve.

Image of FIG. 4.
FIG. 4.

(a) The transition for the trans-CHFCHF–HF isotopomer. Four Doppler doublets are observed, and they are due to HF nuclear spin-spin interactions (one Doppler component, the strongest line in the spectrum, is common to two hyperfine components); (b) The transition for the trans-CHFCHF–DF isotopomer. The three Doppler doublets represent hyperfine components due to deuterium nuclear quadrupole coupling interactions.

Image of FIG. 5.
FIG. 5.

A comparison among the complexes between fluorine substituted ethylenes and HF: These figures are taken from, respectively, Refs. 1 and 9, this work, and Ref. 6.

Image of FIG. 6.
FIG. 6.

Electrostatic potential mapped onto electron density for (a) 1,1-difluoroethylene and (b) trans-1,2-difluoroethylene. The red areas of the surfaces represent negative electrostatic potential and the blue areas positive electrostatic potential.

Tables

Generic image for table
Table I.

Structural parameters and rotational constants of two trans-1,2-difluoroethylene-HF isomers obtained from ab initio calculations.

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Table II.

Spectroscopic constants (in megahertz, except as otherwise noted) for six isotopomers of trans-1,2-difluoroethylene-HF. standard deviations in the parameters are given in parentheses.

Generic image for table
Table III.

Coordinates for the two C atoms in the CHFCHF subunit and the H and F atoms in the HF subunit of trans-1,2-difluoroethylene-HF.

Generic image for table
Table IV.

The values of determined using HF nuclear spin-spin coupling constants and deuterium quadrupole coupling constants. standard deviations in the parameters are given in parentheses.

Generic image for table
Table V.

The values of the structural parameters of trans-1,2-difluoroethylene-HF determined by fits to the values of and of the HF- and DF-containing isotopomers. standard deviations in the parameters are given in parentheses. (These standard deviations reflect only the statistical uncertainty in the least squares fit to the geometry and do not include the effects of model errors or zero-point averaging.)

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/content/aip/journal/jcp/131/20/10.1063/1.3246841
2009-11-23
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fourier transform microwave spectroscopy and molecular structure of the trans-1,2-difluoroethylene-hydrogen fluoride complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/20/10.1063/1.3246841
10.1063/1.3246841
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