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Nuclear quadrupole coupling and centrifugal distortion in the microwave spectrum of 1,3,4-thiadiazole

1971; Elsevier BV; Volume: 9; Issue: 1-2 Linguagem: Inglês

10.1016/0022-2860(71)85016-0

1872-8014

Lise Nygaard, R.Lykke Hansen, Georg Sørensen,

Organic and Inorganic Chemical Reactions

The microwave spectrum of 1,3,4-thiadiazole has been reinvestigated. 14N quadrupole coupling and centrifugal distortion has been analysed for lines with J ≦ 5 and J ≦ 50, respectively. The nuclear quadrupole coupling data are discussed and compared with data from 1,3,4-oxadiazole and pyridazine. The centrifugal distortion results disclosed an inconsistency between the vibrational assignment and the distortion effects in the rotational spectrum, since the use of the force field derived earlier by Cyvin et al. leads to centrifugal distortion constants widely different from the experimental values. The molecular structure of 1,3,4-thiadiazole was derived with the more accurate dataandthe estimated average (rz) structure compared to the recent electron diffraction result.