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Theoretical Investigation on Photoionization and Dissociative Photoionization of Toluene
Yu-jie Zhao1,2,3, You-sheng Zhan1,2, Li Li1,2, Xin Li1,2, Xiang-yu Lian1,2, Pei Huang1,2, Liu-si Sheng3, Jun Chen3
1.Engineering Research Center of Nuclear Technology Application(East China University of Technology), Ministry of Education, Nanchang 330013 China;2.School of Nuclear Science and Engineering, East China University of Technology, Nanchang 330013, China;3.National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China
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 calculations for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level.The ionization energies of toluene and the appearance energies 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 and intermediates 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.
Key words:  Quantum chemical calculations  Toluene  Dissociative photoionization mechanism  Density functional theory  Transition states
FundProject:This work was supported by the National Natural Science Foundation of China (No.11275006,No.U1232209,No.U1232130,No.41275127,No.11575178,No.U1532137),Nuclear Technology Application Engineering Research Center Open Foundation of Ministry of Education (No.HJSJYB2015-6),the Chinese Scholarship Council (No.201608360053),the Graduate Students High-Quality Course Construction Program of Jiangxi Province (No.JXYYK2016-12),the China Postdoctoral Science Foundation (No.2013M531530),the Doctoral Foundation of East China University of Technology (No.DHBK201401) and the Provincial Natural Science Research Program of Higher Education Institutions of Anhui Province (No.KJ2012B086).
甲苯光电离解离理论研究
赵玉杰1,2,3, 詹友胜1,2, 李李1,2, 李欣1,2, 连相宇1,2, 黄培1,2, 盛六四3, 陈军3
1.东华理工大学, 教育部核技术应用工程研究中心, 南昌 330013;2.东华理工大学核科学与工程学院, 南昌 330013;3.中国科学技术大学核科学技术学院, 国家同步辐射实验室, 合肥 230029
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DOI:10.1063/1674-0068/30/cjcp1703044
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