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De Novo Structure Determination of Butadiene by Isotope-Resolved Rotational Raman Spectroscopy

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 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.

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Article information


Submitted
09 Jan 2020
Accepted
24 Feb 2020
First published
04 Mar 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

De Novo Structure Determination of Butadiene by Isotope-Resolved Rotational Raman Spectroscopy

B. R. Özer, I. Heo, J. C. Lee, C. Schröter and T. Schultz, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP00129E

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