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Rotational spectroscopy and molecular structure of the 1,1,2-trifluoroethylene-acetylene complex
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10.1063/1.2828503
/content/aip/journal/jcp/128/6/10.1063/1.2828503
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2828503

Figures

Image of FIG. 1.
FIG. 1.

A comparison of the structures of the complexes: (a) (Ref. 10) and (b) (Ref. 17). In both complexes, the hydrogen bond and the secondary interaction involve a F atom and a H atom, respectively, bonded to different C atoms of the substituted ethylene. The secondary interaction in given without an uncertainty is calculated from data presented in the original reference.

Image of FIG. 2.
FIG. 2.

The structure of the complex (Ref. 19), where the F atom on the singly substituted carbon serves as hydrogen bond acceptor so that the H atom and a F atom bonded to the same C atom of trifluoroethylene participate in the secondary interaction and the hydrogen bond, respectively.

Image of FIG. 3.
FIG. 3.

The three structural parameters used in the ab initio calculations and in the fits to the experimentally determined moments of inertia for the complex and the numbering used in referring to its four carbon atoms.

Image of FIG. 4.
FIG. 4.

A contour plot of a relaxed potential scan for in which is optimized on a grid where and are varied (see Fig. 3): successive contours represent increments in energy relative to the lowest calculated point.

Image of FIG. 5.
FIG. 5.

The rotational transition for three isotopomers of shows the effects of nuclear spin-spin coupling leading to an increased linewidth for the -containing species and of the deuterium nuclear electric quadupole interaction causing hyperfine splittings in the complex containing HCCD.

Image of FIG. 6.
FIG. 6.

Bond lengths and angles for the hydrogen bond and secondary interaction in the complex determined from structures obtained from fits to the experimentally determined moments of inertia, and , for (a) all six isotopomers observed and (b) excluding (see text for details regarding the fits).

Tables

Generic image for table
Table I.

Structural parameters determined from ab initio calculations and fits to the experimentally determined moments of inertia for the complex. The definitions of the parameters are given in the text and in Fig. 3. standard deviations in the fitted parameters are given in parentheses.

Generic image for table
Table II.

Spectroscopic constants (in MHz, except as otherwise noted) for six isotopomers of . standard deviations in the parameters are given in parentheses.

Generic image for table
Table III.

Coordinates of three C atoms and the hydrogen bonded H atom of the HCCH subunit in obtained from a Kraitchman analysis and also from a fit to the moments of inertia ( and ) of . Costain errors in the parameters are given in parentheses.

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/content/aip/journal/jcp/128/6/10.1063/1.2828503
2008-02-12
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotational spectroscopy and molecular structure of the 1,1,2-trifluoroethylene-acetylene complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/6/10.1063/1.2828503
10.1063/1.2828503
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