Please use this identifier to cite or link to this item:
|Title:||Time-dependent mass spectra and breakdown graphs: 20: bromoanthracene: heat of formation of anthracenyl ion||Authors:||Ling, Y.
|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|
Show full item record
checked on Sep 3, 2020
WEB OF SCIENCETM
checked on May 14, 2022
checked on May 15, 2022
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.