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Title: | Time-dependent mass spectra and breakdown graphs: 20: bromoanthracene: heat of formation of anthracenyl ion | Authors: | Ling, Y. MARTIN, Jan Lifshitz, C. |
Issue Date: | 1997 | Publisher: | Elsevier Science B.V. | Source: | International journal of mass spectrometry and ion processes, 160(1-3). p. 38-48 | Abstract: | Unimolecular fragmentations of the 9-bromoanthracene radical cation were studied by time-resolved photoionization mass spectrometry (TPIMS) in the vacuum-UV and by RRKM/QET calculation. The vibrational frequencies required in the RRKM calculation were obtained by density functional calculations. The major reactions observed are Br- loss and consecutive H- loss from C14H+9. Appearance energies (AEs) were determined for the microsecond and millisecond time ranges. Activation parameters were deduced for the reactions. The Br- loss reaction is characterized by a loose transition state. The following heats of formation were deduced: Δ10°(C14H+9, anthracenyl) = 288.8 ± 3 kcal mol−1, ΔH10°(C14H8·+) ≤ 297.2 ± 3 kcal mol−1. The C-Br bond energy in the bromoanthracene radical cation is 3.30 ± 0.08 eV. The effect of the ring system size on the bond energies of polycyclic aromatic hydrocarbons (PAHs) is discussed. | Keywords: | Time-resolved photoionization mass spectrometry; RRKM-QET; Density functional calculation; Bromoanthracene; Anthracenyl | Document URI: | http://hdl.handle.net/1942/7150 | DOI: | 10.1016/S0168-1176(96)04484-9 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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