Radiation-Induced Transformation of CHF3···CO to the CF3···CO Complex: Matrix Isolation and Ab Initio Study

Тип документаJournal Article
Дата публикации2020-03-12
Название журналаJournal of Physical Chemistry A
ИздательAmerican Chemical Society
КвартильQ2
ISSN10895639, 15205215
  • Physical and Theoretical Chemistry
Краткое описание
The X-ray-induced transformations of CHF3/CO/Ar and CHF3/CO/Kr systems were investigated by FTIR matrix isolation spectroscopy at 6 K. It was found that addition of CO suppressed decomposition of fluoroform in an Ar matrix probably due to trapping of matrix holes by CO and CHF3…CO complexes. Considerable increase of the CF3/CF2 ratio with increasing CO content in the matrix was attributed to stabilization of CF3 radical in respect to further radiation-induced fragmentation due to its complexation with CO molecule. The CF3…CO complex generated from the CHF3…CO precursor complex was characterized by FTIR spectroscopy and ab initio calculations at the CCSD(T) and MP2 levels of theory. To the best of our knowledge it is the first experimentally observed complex of CF3 radical. The computed interaction energy was found to be 0.35 kcal/mol at the CCSD(T)/L2a_3 level (0.36 kcal/mol at the MP2/L2a_3 level) taking into account ZPVE and BSSE corrections. Despite the very weak intermolecular bonding, the complex is characterized by distinct features in the regions of C-F symmetric and antisymmetric stretching (CHF3), and CO stretching (the latter one was observed only in a krypton matrix). The geometrical structure of the radical-molecule complex is close to that of its molecular precursor.
Пристатейные ссылки: 36
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1. Sosulin I.S., Tyurin D.A., Feldman V.I. Radiation-Induced Transformation of CHF3···CO to the CF3···CO Complex: Matrix Isolation and Ab Initio Study // The Journal of Physical Chemistry A. 2020. Т. 124. № 10. С. 1954–1958.
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TY - JOUR

DO - 10.1021/acs.jpca.9b09240

UR - http://dx.doi.org/10.1021/acs.jpca.9b09240

TI - Radiation-Induced Transformation of CHF3···CO to the CF3···CO Complex: Matrix Isolation and Ab Initio Study

T2 - The Journal of Physical Chemistry A

AU - Sosulin, Ilya S.

AU - Tyurin, Daniil A.

AU - Feldman, Vladimir I.

PY - 2020

DA - 2020/02/17

PB - American Chemical Society (ACS)

SP - 1954-1958

IS - 10

VL - 124

SN - 1089-5639

SN - 1520-5215

ER -

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@article{2020,

doi = {10.1021/acs.jpca.9b09240},

url = {https://doi.org/10.1021%2Facs.jpca.9b09240},

year = 2020,

month = {feb},

publisher = {American Chemical Society ({ACS})},

volume = {124},

number = {10},

pages = {1954--1958},

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

title = {Radiation-Induced Transformation of {CHF}3$\cdotp$$\cdotp$$\cdotp${CO} to the {CF}3$\cdotp$$\cdotp$$\cdotp${CO} Complex: Matrix Isolation and Ab Initio Study}

}

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Sosulin, Ilya S., Daniil A. Tyurin, and Vladimir I. Feldman. “Radiation-Induced Transformation of CHF3···CO to the CF3···CO Complex: Matrix Isolation and Ab Initio Study.” The Journal of Physical Chemistry A 124.10 (2020): 1954–1958. Crossref. Web.