Photoinduced Formation of H-bonded Ion Pair in HCFC-133a - Aix-Marseille Université Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2019

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

Résumé

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
Fichier principal
Vignette du fichier
p137_rodrigues_hcfc133a_jpca_2019.pdf (791.2 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02288785 , version 1 (19-09-2019)

Identifiants

Citer

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⟩
37 Consultations
189 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More