Issue 16, 2020
From the journal:

Physical Chemistry Chemical Physics

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

Begüm Rukiye Özer,a   In Heo,a   Jong Chan Lee,a   Christian Schrötera  and  Thomas Schultz ORCID logo *a  

* Corresponding authors

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

Graphical abstract: De novo structure determination of butadiene by isotope-resolved rotational Raman spectroscopy

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Article information

DOI
https://doi.org/10.1039/D0CP00129E
Article type
Paper
Submitted
09 Jan 2020
Accepted
24 Feb 2020
First published
04 Mar 2020

Phys. Chem. Chem. Phys., 2020,22, 8933-8939

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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, 22, 8933 DOI: 10.1039/D0CP00129E

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