A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry

Тип документаJournal Article
Дата публикации2021-03-14
Название журналаJournal of Chemical Physics
ИздательAmerican Institute of Physics
КвартильQ1
ISSN00219606, 10897690
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy
Краткое описание
A hydrogen-bonded CHF⋯HF complex was characterized by FTIR matrix isolation spectroscopy and ab initio calculations. Three possible structures of this complex were found at the coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)/L3a_3] level of theory. The comparison between the experiment and theory reveals that the most stable structure with the binding energy of 6.48 kcal/mol is formed upon x-ray irradiation of isolated CH2F2 molecules in noble gas matrices (Ne, Ar, Xe). This species appears to be the first known intermolecular complex of monofluorocarbene, and its identification was unambiguously proved by IR absorptions corresponding to HF deformation (libration), CF stretching, H-C-F bending, and CH and HF stretching modes. It is worth noting that the corresponding spectral features in an argon matrix were previously tentatively ascribed to CH2F2 +· and HF⋯CHF-· [L. Andrews and F. T. Prochaska, J. Chem. Phys. 70, 4714 (1979)], but the calculations performed in the present study definitely support the re-assignment. The observed CHF⋯HF complex can be converted to the parent CH2F2 under the action of light with λ < 525 nm. The plausible mechanism of this conversion using the conical intersection concept is discussed.
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1. Sosulin I.S., Tyurin D.A., Feldman V.I. A hydrogen-bonded CHF⋯HF complex: IR spectra and unusual photochemistry // The Journal of Chemical Physics. 2021. Т. 154. № 10. С. 104310.
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TY - JOUR

DO - 10.1063/5.0041159

UR - http://dx.doi.org/10.1063/5.0041159

TI - A hydrogen-bonded CHF⋯HF complex: IR spectra and unusual photochemistry

T2 - The Journal of Chemical Physics

AU - Sosulin, Ilya S.

AU - Tyurin, Daniil A.

AU - Feldman, Vladimir I.

PY - 2021

DA - 2021/03/14

PB - AIP Publishing

SP - 104310

IS - 10

VL - 154

SN - 0021-9606

SN - 1089-7690

ER -

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@article{2021,

doi = {10.1063/5.0041159},

url = {https://doi.org/10.1063%2F5.0041159},

year = 2021,

month = {mar},

publisher = {{AIP} Publishing},

volume = {154},

number = {10},

pages = {104310},

author = {Ilya S. Sosulin and Daniil A. Tyurin and Vladimir I. Feldman},

title = {A hydrogen-bonded {CHF}$\unicodecdots${HF} complex: {IR} spectra and unusual photochemistry}

}

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Sosulin, Ilya S., Daniil A. Tyurin, and Vladimir I. Feldman. “A Hydrogen-Bonded CHF⋯HF Complex: IR Spectra and Unusual Photochemistry.” The Journal of Chemical Physics 154.10 (2021): 104310. Crossref. Web.