Journal of Molecular Structure p. 449 - 458 (1992)
Update date:2022-08-17
Topics:
Legon, A. C.
Thorn, J. C.
The ground state rotational spectra of the hydrogen-bonded species CH3NC...HCN and CH3NC...DCN have been studied using the technique of pulsed-nozzle Fourier-transform microwave spectroscopy.The spectra were of the symmetric top type and their analysis led to the rotational constants B0 = 969.0435(4) MHz and 964.7530(5) MHz for the parent and deuterated molecule, respectively.The centrifugal distortion constants, DJ and DJK, were established to be 0.369(7) kHz for CH3NC...HCN, and 0.356(8) kHz and 39.4(2) kHz for the deuterium species, while the corresponding (14)N-nuclear coupling constants were χ(14N) = -4.23(11) MHz and -4.5(1) MHz.Analysis of the centrifugal constants DJ using a model of C3v symmetry with the atoms arranged in the order H3CNC...HCN gave the quadratic force constant associated with stretching of the hydrogen bond as 9.3(1) N m-1 and 9.7(1) N m-1 in CH3NC...HCN and CH3NC...DCN, respectively.The distances in these isotopomers between the carbon nuclei adjacent to the hydrogen bond r(C...C), were found to be 3.433(3) Angstroem and 3.420(3) Angstroem, when using a model that compensates for the contributions of the intermolecular bending modes to the zero-point motion.
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