A contribution to the rotational spectrum, structure, and dynamics of the benzonitrile–water complex in the S0 electronic state Original Research Article

This study is supplementary to our previous work on the benzonitrile–water complex, and provides more detailed information on the heavy atom structure of this hydrogen bonded system. Here the analysis of two additional isotopomer spectra of the 15N-substituted benzonitrile complexed with 16O- and 18O-water confirms that there is one near planar structure compatible with the twelve moments of inertia. This structure is ring-like with two hydrogen bonds, having a O⋯H bond length of 2.472(3) Å, and a N⋯H bond length of 2.66(2) Å. A narrow splitting of the μb-transitions was interpreted to be caused by an internal rotation of the water subunit. A mean value for the twofold barrier height V2=467(9) cm−1 was also determined.