Photoionization and dissociation study of p-nitrotoluene: Experimental and theoretical insights

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• 作者：Qiang Zhang^a ; Wenzheng Fang^a ; Yang Xie^a ; Maoqi Cao^a ; Yujie Zhao^a ; Xiaobin Shan^a ; Fuyi Liu^a ; Zhenya Wang^b ; Liusi Sheng^a ; ^{lssheng@ustc.edu.cn}
• 关键词：P-nitrotoluene ; Photoionization ; Dissociation ; Synchrotron radiation ; Ab initio calculations
• 刊名：Journal of Molecular Structure
• 出版年：2012
• 出版时间：8 August, 2012
• 年：2012
• 卷：1020
• 期：Complete
• 页码：105-111
• 全文大小：1119 K

文摘

Photoionization and dissociation of p-nitrotoluene in a region of 8.5-16.0 eV have been investigated by tunable vacuum ultraviolet (VUV) synchrotron radiation. The ionization energy (IE) of p-nitrotoluene and the appearance energies (AEs) for major fragments, C₇H₇O⁺, , , , and , are determined respectively to be 9.54, 10.95, 11.46, 11.04, 12.45, and 14.25 eV, by measurements of photoionization efficiency (PIE) curves. Five dissociative photoionization channels are proposed: C₇H₇O⁺ + NO,  + NO₂,  + NO + CO,  + NO + CO + H₂, and  + C₂H₂ + NO₂. Additionally, the possible formation ways for the major fragments are predicted by ab initio calculations at G3B3 level and compared with the experimental results. All of these channels occur via isomerization prior to dissociation except for  + NO₂. Transition structures and intermediates for those isomerization are also determined in this work.