Dissociation of Benzene Dication [C6H6]2+:  Exploring the Potential Energy Surface

Anand, Smriti; Schlegel, H. Bernhard

doi:10.1021/jp053907y

Cited by 28 publications

(25 citation statements)

References 67 publications

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“…In all calculations, the low lying triplet and singlet states appear to be very close in energy. 31,33,34 The present theoretical results confirm that the most stable state is a singlet one. It has also to be noted, when looking at the spin of product ions, that the dissociative channels here studied are consistent with a precursor dication in a singlet state.…”

Section: Discussionsupporting

confidence: 82%

“…The analysis of such a spectrum, when combined with some calculated energy levels, 33 appears to be consistent with the formation of the dication in a triplet ground state. However, other more recent theoretical works 31,34 found that the ground state is a singlet. In all calculations, the low lying triplet and singlet states appear to be very close in energy.…”

Section: Discussionmentioning

confidence: 92%

“…This mechanism is in agreement with the one previously reported by Anand and Schlegel. 31 The highest barrier is the second one which is 3.53 eV above C 6…”

Section: +mentioning

confidence: 98%

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Dissociative double photoionization of singly deuterated benzene molecules in the 26–33 eV energy range

Alagia

Candori²,

Falcinelli³

et al. 2011

The Journal of Chemical Physics

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This work provides new experimental and theoretical results about the formation and dissociation of benzene dication. The experiment has been carried out by using a vacuum ultraviolet radiation from a synchrotron source together with a time-of-flight spectrometer and a position sensitive ion detector. Isotopically labeled benzene molecules with a single deuterium atom have been used in order to study the symmetric dissociation of the benzene dication, not well evident in previous experiments. A threshold of 30.1 ± 0.1 eV has been observed for this dissociation reaction. Moreover, the lifetime of the dissociation of the benzene metastable dication producing CH(3)(+) and C(5)H(3)(+) has been obtained as a function of the photon energy, by the use of a Monte Carlo trajectory analysis of the coincidence distributions. The determined lifetime is independent of the photon energy and has an average value of 0.75 ± 0.22 μs. Theoretical calculations of the energy and structure of dissociation product ions have been also performed to provide crucial information about the dynamics of the charge separation reactions following the photoionization event.

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Section: Discussionsupporting

confidence: 82%

Section: Discussionmentioning

confidence: 92%

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Dissociative double photoionization of singly deuterated benzene molecules in the 26–33 eV energy range

Alagia

Candori²,

Falcinelli³

et al. 2011

The Journal of Chemical Physics

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“…The mechanisms proposed so far all describe a single, specific fragmentation pathway involving ring opening followed by migration of the two nearest protons to the end of the chain and abstraction of the CH 3 + ion. 29,30 Based on our observations this mechanism cannot fully explain the dissociation reaction. For the proposed pathway no CH 3 + and CD 3 + should be observed for the partially deuterated benzene.…”

Section: Discussionmentioning

confidence: 82%

XUV-induced reactions in benzene on sub-10 fs timescale: nonadiabatic relaxation and proton migration

Galbraith

Smeenk

Reitsma

et al. 2017

Phys. Chem. Chem. Phys.

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Unraveling ultrafast dynamical processes in highly excited molecular species has an impact on our understanding of chemical processes such as combustion or the chemical composition of molecular clouds in the universe. In this article we use short (<7 fs) XUV pulses to produce excited cationic states of benzene molecules and probe their dynamics using few-cycle VIS/NIR laser pulses. The excited states produced by the XUV pulses lie in an especially complex spectral region where multi-electronic effects play a dominant role. We show that very fast τ ≈ 20 fs nonadiabatic processes dominate the relaxation of these states, in agreement with the timescale expected for most excited cationic states in benzene. In the CH fragmentation channel of the doubly ionized benzene cation we identify pathways that involve structural rearrangement and proton migration to a specific carbon atom. Further, we observe non-trivial transient behavior in this fragment channel, which can be interpreted either in terms of propagation of the nuclear wavepacket in the initially excited electronic state of the cation or as a two-step electronic relaxation via an intermediate state.

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“…Previous studies of the protonated polyacetylenes include data from calculations, [1][2][3][4] mass spectrometry, 1,5,6 and matrix-isolation experiments of their electronic absorption spectra; 7 to this day the gas phase spectra have not been reported. To measure these an apparatus has been built which incorporates the cooling capabilities of a 22-pole ion trap.…”

Section: Introductionmentioning

confidence: 99%

Electronic absorption spectra of the protonated polyacetylenes HC2nH2+ (n=3,4) in the gas phase

Dzhonson

Jochnowitz

Kim

et al. 2007

The Journal of Chemical Physics

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A new approach has been developed for the purpose of measuring the electronic transitions to bound exited states for cations that have been collisionally relaxed to low vibrational and rotational temperatures. This has been used to obtain the first gas phase electronic spectra of the protonated polyacetylenes using a two-color ion-photodissociation approach. Specifically, the origin bands in the B (1)A(1)<-- X(1)A(1) transitions of HC(6)H(2) (+) and HC(8)H(2) (+) (C(2v) geometry) were observed at 26,403.3 and 21,399.8 cm(-1). Data on such cooled systems allow a direct comparison between laboratory and astrophysical measurements.

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Dissociation of Benzene Dication [C₆H₆]²⁺: Exploring the Potential Energy Surface

Cited by 28 publications

References 67 publications

Dissociative double photoionization of singly deuterated benzene molecules in the 26–33 eV energy range

Dissociative double photoionization of singly deuterated benzene molecules in the 26–33 eV energy range

XUV-induced reactions in benzene on sub-10 fs timescale: nonadiabatic relaxation and proton migration

Electronic absorption spectra of the protonated polyacetylenes HC2nH2+ (n=3,4) in the gas phase

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