Abstract
The microwave spectra of the anti conformers of 3-chloropropionitrile and 3-bromopropionitrile have been assigned and analyzed. Rotational constants for the 35Cl isotopomer (in MHz) are A = 26818.74(35.13), B = 1508.89(0.01), C = 1454.62(0.01) and for the 79Br isotopomer are A = 26251.22(77.73), B = 1033.69(0.01), C = 1007.76(0.01). Structural computations with a consistent set of constraints have led to a reasonable set of structural parameters for the two molecules. For the chloro species (in Å) CC = 1.544, CC(N) = 1.468 and CCl = 1.789, while for the bromo species the values are CC = 1.544, CC(N) = 1.469 and CBr = 1.969. Hyperfine structure arising from the halogens has been partially resolved and analyzed. The experimental values of χ aa have been discussed in terms of the axial symmetry of the CX bonds.
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