The rotational spectrum, internal rotation, and structure of H2O–NCCN and D2O–NCCN

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Abstract
The radio frequency and microwave spectra of H2O–NCCN and D2O–NCCN have been measured using molecular beam electric resonance spectroscopy. The spectrum is characteristic of a planar T‐shaped asymmetric top in which the H2O subunit exhibits hindered twofold internal rotation. The spectroscopic parameters for H2O–NCCN are A=4692.11(2) MHz, A’=4689.45(25) MHz, B=4258.06(1) MHz, C=2219.34(1) MHz, and μa =2.06(3) D and for D2O–NCCN are A=4644.31(27) MHz, B=3822.76(10) MHz, C=2084.86(10) MHz, and μa =2.1617(10) D. The H2O subunit is bound to NCCN through the oxygen atom with a twofold barrier of 285(6) cm−1 hindering the internal rotation of H2O about the a axis of the complex.