ChemPhysChem, volume 18, issue 8, pages 949-958
Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex
Publication type: Journal Article
Publication date: 2017-03-07
Journal:
ChemPhysChem
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 14394235, 14397641
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Abstract
We report on the experimental and theoretical infrared spectrum of the C2 H⋅⋅⋅CO2 complex. This complex was prepared by UV photolysis of propiolic acid (HC3 OOH) in argon and krypton matrices. The experimental bands of C2 H in the C2 H⋅⋅⋅CO2 complex are blue-shifted from those of the C2 H monomer. The calculations on the C2 H⋅⋅⋅CO2 structures were performed at the RMP2/aug-cc-pVTZ level. The relative stability of the complex structures was evaluated by using the RCCSD(T)/aug-cc-pVQZ level. To simulate the spectrum of the C2 H⋅⋅⋅CO2 complex, we developed the theoretical approach used earlier for the C2 H monomer. Based on the calculations, the main experimental bands of the C2 H⋅⋅⋅CO2 complex are assigned to the most stable parallel structure. Almost all the strong bands predicted by theory (with intensities >30 km mol-1 ) are observed in the experiment. To our knowledge, it is the first study of the effect of noncovalent interactions on vibronic transitions and the first report on an intermolecular complex of the C2 H radical.
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Citations by publishers
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2 publications, 22.22%
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American Astronomical Society
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1 publication, 11.11%
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- We do not take into account publications that without a DOI.
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Ryazantsev S. V. et al. Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex // ChemPhysChem. 2017. Vol. 18. No. 8. pp. 949-958.
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Ryazantsev S. V., Tarroni R., Feldman V. I., Khriachtchev L. Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex // ChemPhysChem. 2017. Vol. 18. No. 8. pp. 949-958.
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TY - JOUR
DO - 10.1002/cphc.201601441
UR - https://doi.org/10.1002%2Fcphc.201601441
TI - Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex
T2 - ChemPhysChem
AU - Ryazantsev, Sergey V
AU - Khriachtchev, Leonid
AU - Tarroni, Riccardo
AU - Feldman, Vladimir I.
PY - 2017
DA - 2017/03/07 00:00:00
PB - Wiley
SP - 949-958
IS - 8
VL - 18
SN - 1439-4235
SN - 1439-7641
ER -
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@article{2017_Ryazantsev,
author = {Sergey V Ryazantsev and Leonid Khriachtchev and Riccardo Tarroni and Vladimir I. Feldman},
title = {Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex},
journal = {ChemPhysChem},
year = {2017},
volume = {18},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002%2Fcphc.201601441},
number = {8},
pages = {949--958},
doi = {10.1002/cphc.201601441}
}
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Ryazantsev, Sergey V., et al. “Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex.” ChemPhysChem, vol. 18, no. 8, Mar. 2017, pp. 949-958. https://doi.org/10.1002%2Fcphc.201601441.