Wiley
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
Wiley
scimago Q2
wos Q3
SJR: 0.553
CiteScore: 3.6
Impact factor: 2.2
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 C2H⋅⋅⋅CO2 complex. This complex was prepared by UV photolysis of propiolic acid (HC3OOH) in argon and krypton matrices. The experimental bands of C2H in the C2H⋅⋅⋅CO2 complex are blue‐shifted from those of the C2H monomer. The calculations on the C2H⋅⋅⋅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 C2H⋅⋅⋅CO2 complex, we developed the theoretical approach used earlier for the C2H monomer. Based on the calculations, the main experimental bands of the C2H⋅⋅⋅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 C2H radical.

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GOST Copy
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.
GOST all authors (up to 50) Copy
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.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1002/cphc.201601441
UR - https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.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 - Tarroni, Riccardo
AU - Feldman, Vladimir I.
AU - Khriachtchev, Leonid
PY - 2017
DA - 2017/03/07
PB - Wiley
SP - 949-958
IS - 8
VL - 18
PMID - 28112851
SN - 1439-4235
SN - 1439-7641
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2017_Ryazantsev,
author = {Sergey V Ryazantsev and Riccardo Tarroni and Vladimir I. Feldman and Leonid Khriachtchev},
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://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.201601441},
number = {8},
pages = {949--958},
doi = {10.1002/cphc.201601441}
}
MLA
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MLA Copy
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://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cphc.201601441.