De Novo Structure Determination of Butadiene by Isotope-Resolved Rotational Raman Spectroscopy
Isotope-selective rotational spectroscopy allows to calculate molecular structures independent of assumptions or theoretical predictions. Here we present the first de novo structure determination based on mass-correlated rotational Raman spectroscopy, analyzing the carbon atom positions of butadiene. Mass correlation allowed to analyze signals for rare 13-C isotopologues at natural abundance, without interference from the main isotopologue signals. Fitted rotational constants and structural parameter confirm literature data from rovibrational spectroscopy of synthetic isotopologues and electron diffraction experiments.