Infrared spectrum of elusive C2F radical: A matrix-isolation and computational study

Tarroni, Riccardo; Khriachtchev, Leonid; Domanskaya, Alexandra; Räsänen, Markku; Misochko, Eugenii Ya.; Акимов, А. В.

doi:10.1016/j.cplett.2010.05.027

Cited by 8 publications

(8 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We connect this small discrepancy with the difficulties to describe open-shell species even at the UCCSD(T) level of theory. Very accurate calculations of vibrational spectra of open-shell species require special approaches, 32 but this exceeds the scope of the present work. Furthermore, this is not a surprise that some band intensities are not accurately predicted by the MP2 calculations.…”

Section: Spectral Assignmentsmentioning

confidence: 90%

Reaction of atomic hydrogen with formic acid

Cao

Berski

Latajka

et al. 2014

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

We study the reaction of atomic hydrogen with formic acid and characterize the radical products using IR spectroscopy in a Kr matrix and quantum chemical calculations. The reaction first leads to the formation of an intermediate radical trans-H2COOH, which converts to the more stable radical trans-cis-HC(OH)2via hydrogen atom tunneling on a timescale of hours at 4.3 K. These open-shell species are observed for the first time as well as a reaction between atomic hydrogen and formic acid. The structural assignment is aided by extensive deuteration experiments and ab initio calculations at the UMP2 and UCCSD(T) levels of theory. The simplest geminal diol radical trans-cis-HC(OH)2 identified in the present work as the final product of the reaction should be very reactive, and further reaction channels are of particular interest. These reactions and species may constitute new channels for the initiation and propagation of more complex organic species in the interstellar clouds.

show abstract

Section: Spectral Assignmentsmentioning

confidence: 90%

Reaction of atomic hydrogen with formic acid

Cao

Berski

Latajka

et al. 2014

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…for frequencies up to 7100 cm À1 .V ibronic coupling also takes place for C 2 Xr adicals (X = F, Cl, Br). [32][33][34][35][36][37] Among the different experimentalm ethods, matrix-isolation infrared spectroscopy is ap owerful tool to study noncovalent interactions. [38][39][40] This technique can be successfully appliedt o complexes of free radicalst hat are often difficult to study by other experimental methods because of their high reactivity.…”

Section: Introductionmentioning

confidence: 99%

“…In this way, Tarroni and Carter calculated the vibronic transitions and the absorption intensities of C 2 H. The high accuracy of those calculations has been confirmed by the recent experiments on C 2 H in the gas phase, with differences of less than 10 cm −1 for frequencies up to 7100 cm −1 . Vibronic coupling also takes place for C 2 X radicals (X=F, Cl, Br) …”

Section: Introductionmentioning

confidence: 99%

Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C₂H⋅⋅⋅CO₂ Complex

et al. 2017

Self Cite

View full text Add to dashboard Cite

We report on the experimental and theoretical infrared spectrum of the C H⋅⋅⋅CO complex. This complex was prepared by UV photolysis of propiolic acid (HC OOH) in argon and krypton matrices. The experimental bands of C H in the C H⋅⋅⋅CO complex are blue-shifted from those of the C H monomer. The calculations on the C H⋅⋅⋅CO 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 C H⋅⋅⋅CO complex, we developed the theoretical approach used earlier for the C H monomer. Based on the calculations, the main experimental bands of the C H⋅⋅⋅CO complex are assigned to the most stable parallel structure. Almost all the strong bands predicted by theory (with intensities >30 km mol ) 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 C H radical.

show abstract

“…Tarroni et al 49 undertook the spectroscopic characterization of the C 2 F radical. The radicals were obtained experimentally by ultraviolet photolysis of HCCF in Ar and Kr matrices, at 9 K. The obtained experimental IR spectra of the C 2 F radical was found to be dominated by a strong characteristic band at ca.…”

Section: Fragmentation Reactions and Formation Of Complexes Or Weaklymentioning

confidence: 99%

Light induced reactions in cryogenic matrices

Fausto

Gómez‐Zavaglia

2011

Photochemistry

View full text Add to dashboard Cite

show abstract

Infrared spectrum of elusive C2F radical: A matrix-isolation and computational study

Cited by 8 publications

References 36 publications

Reaction of atomic hydrogen with formic acid

Reaction of atomic hydrogen with formic acid

Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C₂H⋅⋅⋅CO₂ Complex

Light induced reactions in cryogenic matrices

Contact Info

Product

Resources

About

Infrared spectrum of elusive C2F radical: A matrix-isolation and computational study

Cited by 8 publications

References 36 publications

Reaction of atomic hydrogen with formic acid

Reaction of atomic hydrogen with formic acid

Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C2H⋅⋅⋅CO2 Complex

Light induced reactions in cryogenic matrices

Contact Info

Product

Resources

About

Effect of Noncovalent Interactions on Vibronic Transitions: An Experimental and Theoretical Study of the C₂H⋅⋅⋅CO₂ Complex