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Photoinduced Formation of H-bonded Ion Pair in HCFC-133a

Abstract : High-level multireference electronic structure calculations have been performed to study the Cl − yield from photoexcited CF3CH2Cl (HCFC-133a). The analysis of this process tells that it relates to an electron transfer from the carbon to the Cl atom, forming a highly polar contact ion-pair complex, CF3HCH + •••Cl − , in the excited (S3) state. This complex has a strong binding energy of 3.53 eV, from which 0.47 eV is due to an underlying hydrogen bond. Through comparison with the results obtained for the prototype CH3Cl system, where a similar ion-pair state associated with Cl − formation has also been observed, it is suggested that photodissociation of HCFC-133a can also yield Cl − through analogous process. This hypothesis is further supported by nonadiabatic dynamics simulations, which shows formation of the ion-pair complex in the sub-picosecond time scale. 2
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Submitted on : Thursday, September 19, 2019 - 2:25:10 PM
Last modification on : Sunday, June 26, 2022 - 2:40:44 AM
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Gessenildo Pereira Rodrigues, Thayana Maria Lopes de Lima, Railton Barbosa de Andrade, Gessenildo Pereira Rodrigues, Thayana Maria Lopes de Lima, et al.. Photoinduced Formation of H-bonded Ion Pair in HCFC-133a. Journal of Physical Chemistry A, 2019, 123 (10), pp.1953-1961. ⟨10.1021/acs.jpca.8b12482⟩. ⟨hal-02288785⟩



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