Ab initio and RRKM study of photodissociation of azulene cation

Physical Chemistry Chemical Physics : PCCP
Yu A DyakovA M Mebel

Abstract

The ab initio/Rice-Ramsperger-Kassel-Marcus (RRKM) approach has been applied to investigate the photodissociation mechanism of the azulene cation at different values of the photon energy. Reaction pathways leading to various decomposition products have been mapped out at the G3(MP2,CC)//B3LYP level and then the RRKM and microcanonical variational transition state theories have been applied to compute rate constants for individual reaction steps. Relative product yields (branching ratios) for the dissociation products have been calculated using the steady-state approach. The results show that a photoexcited azulene cation can readily isomerize to a naphthalene cation. The major dissociation channels are elimination of atomic hydrogen, an H2 molecule, and acetylene. The branching ratio of the H elimination channel decreases with an increase of the photon energy. The branching ratio of the acetylene elimination as well as that of the H2 elimination rise as the photon energy increases. The main C8H6+ fragment at all photon energies considered is a pentalene cation, and its yield decreases slightly with increasing excitation energy, whereas the branching ratios of the other C8H6+ fragments, phenylacetylene and benzocyclobutadiene ca...Continue Reading

References

Jul 13, 2006·The Journal of Physical Chemistry. a·Yu A DyakovA M Mebel

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Citations

Feb 2, 2011·The Journal of Chemical Physics·A I S HolmH Zettergren
Jun 2, 2014·The Journal of Chemical Physics·Chiara ParisSergio Díaz-Tendero
May 14, 2016·The Journal of Physical Chemistry. a·Giel MullerGiovanni Meloni
Sep 21, 2016·The Journal of Physical Chemistry. a·Juehan GaoJos Oomens
Jan 13, 2017·Physical Chemistry Chemical Physics : PCCP·Arjen J de HaasJordy Bouwman
Jan 12, 2016·Chemical Communications : Chem Comm·Jordy BouwmanJos Oomens
Jun 10, 2010·European Journal of Mass Spectrometry·Jos Oomens, Thomas Hellman Morton
Jan 15, 2011·Physical Review Letters·A I S HolmH Cederquist
Dec 25, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ugo JacovellaRoland Thissen

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