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Theoretical investigation on the photoionization and dissociative photoionization of toluene
盛六四
Author NameAffiliationE-mail
盛六四 中国科学技术大学国家同步辐射实验室 ssheng@ustc.edu.cn 
Abstract:
The photoionization and dissociation photoionization of toluene have been studied using quantum chemistry methods. The geometries and frequencies of the reactants, transition states and products have been performed at B3LYP/6-311 G (d, p) level, and single-point energy calculation for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level. The ionization energy (IE) of toluene and the appearance energies (AEs) for major fragment ions, C7H7 , C6H5 , C5H6 , C5H5 , are determined to be 8.90, 11.15 or 11.03, 12.72, 13.69, 16.28 eV, respectively, which are all in good agreement with published experimental data. With the help of available published experimental data and theoretical results, four dissociative photoionization channels have been proposed: C7H7 H, C6H5 CH3, C5H6 C2H2, C5H5 C2H2 H. Transition structures (TS) and intermediates (INT) for those isomerization processes are determined in this work. Especially, the structures of C5H6 and C5H5 produced by dissociative photoionization of toluene have been defined as chain structure in this work with theoretical calculations. This study may provide useful information on understanding the photoionization and dissociative photoionization of toluene.
Key words:  Quantum chemical calculations, Toluene, Dissociative Photoionization mechanism, DFT, Transition states
FundProject:
Theoretical investigation on the photoionization and dissociative photoionization of toluene
盛六四
摘要:
The photoionization and dissociation photoionization of toluene have been studied using quantum chemistry methods. The geometries and frequencies of the reactants, transition states and products have been performed at B3LYP/6-311 G (d, p) level, and single-point energy calculation for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level. The ionization energy (IE) of toluene and the appearance energies (AEs) for major fragment ions, C7H7 , C6H5 , C5H6 , C5H5 , are determined to be 8.90, 11.15 or 11.03, 12.72, 13.69, 16.28 eV, respectively, which are all in good agreement with published experimental data. With the help of available published experimental data and theoretical results, four dissociative photoionization channels have been proposed: C7H7 H, C6H5 CH3, C5H6 C2H2, C5H5 C2H2 H. Transition structures (TS) and intermediates (INT) for those isomerization processes are determined in this work. Especially, the structures of C5H6 and C5H5 produced by dissociative photoionization of toluene have been defined as chain structure in this work with theoretical calculations. This study may provide useful information on understanding the photoionization and dissociative photoionization of toluene.
关键词:  Quantum chemical calculations, Toluene, Dissociative Photoionization mechanism, DFT, Transition states
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