Interpretation of the rotational spectra of multideuteriated species of but-l-ene for the study of catalytic mechanisms by microwave spectroscopy

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Each isotopic species of a given molecules presents a distinct rotational spectrum even if the difference is only in the position of substitution. This exceptional selectivity is taken advantage of in order to study the mechanisms of catalytic reactions, by introducing an isotopic label in the course of the reaction.The synthesis and the spectral interpretation of each isotopic species, which could appear in the final mixture, are two preliminary steps which we can avoid. It is possible to predict precisely the transition frequencies of each species as soon as some of them have been identified.The method described by the authors entails first a geo- metrical structure optimisation and subsquently a prediction of the rotational spectra of all species of interest. The judicious choice of the input information anti the resulting accuracy of the method are discussed.