Photochemistry of the H<sub>2</sub>O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

Ryazantsev, Sergey V.; Lundell, Jan; Feldman, Vladimir I.; Khriachtchev, Leonid

doi:10.1021/acs.jpca.7b10293

Cited by 5 publications

(2 citation statements)

References 66 publications

(157 reference statements)

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“…Radicals are key intermediates in a wide range of chemical transformations varying from combustion and atmospheric chemistry to reactions in living organisms. The chemical reactions between free radicals and closed-shell molecules often occur through the formation of the metastable radical–molecule complex, for instance − …”

Section: Introductionmentioning

confidence: 99%

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

2020

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The X-ray-induced transformations of CHF3/CO/Ar and CHF3/CO/Kr systems were investigated by Fourier transform infrared (FTIR) matrix isolation spectroscopy at 6 K. It was found that addition of CO suppressed decomposition of fluoroform in an Ar matrix, probably because of 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 the CF3 radical with respect to further radiation-induced fragmentation because of its complexation with the 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 the 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 zero-point energy and basis set superposition error corrections. Despite the very weak intermolecular bonding, the complex is characterized by distinct features in the regions of C–F symmetric and antisymmetric stretching (CF3) 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.

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Section: Introductionmentioning

confidence: 99%

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

2020

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“…The number of computational works on complexes of Xe-containing noble-gas hydrides is substantial (e.g., see [16][17][18][19][20][21][22][23]). We investigated hydrogen-bonded complexes of HXeOH [7] and HXeSH [24] formed with their precursor molecules H 2 O and H 2 S. Quantum chemical calculations and symmetry-adapted perturbation theory were used to study the possible structures of HXeOH-H 2 O, HXeOH-H 2 S, HXeSH-H 2 O and HXeSH-H 2 S complexes, the vibrational properties and the characteristics of the origin of the non-covalent interactions.…”

Section: Introductionmentioning

confidence: 99%

Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

et al. 2018

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Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it should be possible to detect and distinguish the complexes experimentally. The structures where H2O or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT analysis shows significant differences between the complexes with H2O and H2S indicating much larger dispersion and exchange contributions in the complexes with H2S.

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Radiation-induced synthesis of formic acid in the H2O–CO system: A matrix isolation study

Ryazantsev

Zasimov

Feldman

2020

Chemical Physics Letters

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Photochemistry of the H₂O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

Cited by 5 publications

References 66 publications

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

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

Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

Radiation-induced synthesis of formic acid in the H2O–CO system: A matrix isolation study

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Photochemistry of the H2O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

Cited by 5 publications

References 66 publications

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

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

Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

Radiation-induced synthesis of formic acid in the H2O–CO system: A matrix isolation study

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Photochemistry of the H₂O/CO System Revisited: The HXeOH···CO Complex in a Xenon Matrix

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

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