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Updated: Dec 24, 2025

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems
Published on: February 10, 2020
De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy
Begüm Rukiye Özer1, In Heo1, Jong Chan Lee1
1UNIST (Ulsan National Institute of Science and Technology), Advanced Materials Research Building 103-413, 50 UNIST-gil, Eonyang-eup, Ulju-gun, Ulsan, 44919, South Korea. schultz@unist.ac.kr.
Abstract:
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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