Journal of Chemical Physics, volume 147, issue 18, pages 184301
Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study
Publication type: Journal Article
Publication date: 2017-11-08
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
We report on the preparation and vibrational characterization of the C2H3⋯CO2 complex, the first example of a stable intermolecular complex involving vinyl radicals. This complex was prepared in Ar and Kr matrices using UV photolysis of propiolic acid (HC3OOH) and subsequent thermal mobilization of H atoms. This preparation procedure provides vinyl radicals formed exclusively as a complex with CO2, without the presence of either CO2 or C2H3 monomers. The absorption bands corresponding to the ν5(C2H3), ν7(C2H3), ν8(C2H3), ν2(CO2), and ν3(CO2) modes of the C2H3⋯CO2 complex were detected experimentally. The calculations at the UCCSD(T)/L2a level of theory predict two structures of the C2H3⋯CO2 complex with Cs and C1 symmetries and interaction energies of −1.92 and −5.19 kJ mol−1. The harmonic vibrational frequencies of these structures were calculated at the same level of theory. The structural assignment of the experimental species is not straightforward because of rather small complexation-induced shifts and matrix-site splitting of the bands (for both complex and monomers). We conclude that the C1 structure is the most probable candidate for the experimental C2H3⋯CO2 complex based on the significant splitting of the bending vibration of CO2 and on the energetic and structural considerations.
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- We do not take into account publications that without a DOI.
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Ryazantsev S. V. et al. Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study // Journal of Chemical Physics. 2017. Vol. 147. No. 18. p. 184301.
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Ryazantsev S. V., Tyurin D. A., Feldman V. I., Khriachtchev L. Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study // Journal of Chemical Physics. 2017. Vol. 147. No. 18. p. 184301.
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TY - JOUR
DO - 10.1063/1.5000578
UR - https://doi.org/10.1063%2F1.5000578
TI - Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study
T2 - Journal of Chemical Physics
AU - Ryazantsev, Sergey V
AU - Tyurin, Daniil A
AU - Feldman, Vladimir I.
AU - Khriachtchev, Leonid
PY - 2017
DA - 2017/11/08 00:00:00
PB - American Institute of Physics (AIP)
SP - 184301
IS - 18
VL - 147
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2017_Ryazantsev,
author = {Sergey V Ryazantsev and Daniil A Tyurin and Vladimir I. Feldman and Leonid Khriachtchev},
title = {Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study},
journal = {Journal of Chemical Physics},
year = {2017},
volume = {147},
publisher = {American Institute of Physics (AIP)},
month = {nov},
url = {https://doi.org/10.1063%2F1.5000578},
number = {18},
pages = {184301},
doi = {10.1063/1.5000578}
}
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Ryazantsev, Sergey V., et al. “Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study.” Journal of Chemical Physics, vol. 147, no. 18, Nov. 2017, p. 184301. https://doi.org/10.1063%2F1.5000578.