The structure of gauche-1,3-butadiene: Further insights from the centimeter-wave, millimeter-wave, and far-infrared high resolution spectra
Abstract
Polyenes such as butadiene are important feedstocks in organic synthesis. This work presents an expanded spectroscopic investigation of the high-energy conformer of 1,3-butadiene, gauche-1,3-butadiene, using a combination of centimeter-wave, millimeter-wave, and far-infrared high-resolution spectroscopy. Building upon earlier microwave studies, we report new rotational and rovibrational data that significantly extend the experimental characterization of this non-planar conformer. These results provide a more complete description of the potential energy surface governing its conformational dynamics, with the experimental determination of the ground state tunneling splitting. A refined semi-experimental equilibrium structure is derived through analysis of multiple isotopologues and comparison with high-level quantum chemical calculations. The combined dataset enables a modest improvement in the determination of structural parameters. This comprehensive study highlights the power of combining multiple spectroscopic techniques to resolve subtle structural features and provides enhanced insight into tunneling processes in flexible organic molecules.
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BibTeX
@article{martindrumel2026structure,
title = {{The structure of gauche-1,3-butadiene: Further insights from the centimeter-wave, millimeter-wave, and far-infrared high resolution spectra}},
author = {Marie-Aline Martin-Drumel and Joshua Baraban and P. Bryan Changala and Matthew Nava and Jessica Porterfield and Brant Billinghurst and G. Barney Ellison and Olivier Pirali and John Stanton and Michael Mccarthy},
journal = {Journal of Physical Chemistry A},
year = {2026},
month = jul,
doi = {10.1021/acs.jpca.6c02907},
url = {https://hal.science/hal-05746628v1},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - The structure of gauche-1,3-butadiene: Further insights from the centimeter-wave, millimeter-wave, and far-infrared high resolution spectra
AU - Marie-Aline Martin-Drumel
AU - Joshua Baraban
AU - P. Bryan Changala
AU - Matthew Nava
AU - Jessica Porterfield
AU - Brant Billinghurst
AU - G. Barney Ellison
AU - Olivier Pirali
AU - John Stanton
AU - Michael Mccarthy
PY - 2026
DA - 2026/07/27
JO - Journal of Physical Chemistry A
DO - 10.1021/acs.jpca.6c02907
UR - https://hal.science/hal-05746628v1
AB - Polyenes such as butadiene are important feedstocks in organic synthesis. This work presents an expanded spectroscopic investigation of the high-energy conformer of 1,3-butadiene, gauche-1,3-butadiene, using a combination of centimeter-wave, millimeter-wave, and far-infrared high-resolution spectroscopy. Building upon earlier microwave studies, we report new rotational and rovibrational data that significantly extend the experimental characterization of this non-planar conformer. These results provide a more complete description of the potential energy surface governing its conformational dynamics, with the experimental determination of the ground state tunneling splitting. A refined semi-experimental equilibrium structure is derived through analysis of multiple isotopologues and comparison with high-level quantum chemical calculations. The combined dataset enables a modest improvement in the determination of structural parameters. This comprehensive study highlights the power of combining multiple spectroscopic techniques to resolve subtle structural features and provides enhanced insight into tunneling processes in flexible organic molecules.
SN - 1089-5639
SN - 1520-5215
ER -