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