De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy.

Phys Chem Chem Phys

UNIST (Ulsan National Institute of Science and Technology), Advanced Materials Research Building 103-413, 50 UNIST-gil, Eonyang-eup, Ulju-gun, Ulsan, 44919, South Korea.

Published: April 2020

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 us to analyze signals of rare 13C isotopologues at natural abundance, without interference from the main isotopologue signals. Fitted rotational constants and structural parameters confirm literature data from rovibrational spectroscopy of synthetic isotopologues and electron diffraction experiments.

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http://dx.doi.org/10.1039/d0cp00129eDOI Listing

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