TY - JOUR
T1 - Photoionization and dissociation study of p-nitrotoluene
T2 - Experimental and theoretical insights
AU - Zhang, Qiang
AU - Fang, Wenzheng
AU - Xie, Yang
AU - Cao, Maoqi
AU - Zhao, Yujie
AU - Shan, Xiaobin
AU - Liu, Fuyi
AU - Wang, Zhenya
AU - Sheng, Liusi
PY - 2012/8/8
Y1 - 2012/8/8
N2 - 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+, C7H7+, C6H7+, C6H5+, and C5H5+, 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, C7H7+ + NO2, C6H7+ + NO + CO, C 6H5+ + NO + CO + H2, and C5H5+ + C 2H2 + 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 C7H7+ + NO 2. Transition structures and intermediates for those isomerization are also determined in this work.
AB - 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+, C7H7+, C6H7+, C6H5+, and C5H5+, 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, C7H7+ + NO2, C6H7+ + NO + CO, C 6H5+ + NO + CO + H2, and C5H5+ + C 2H2 + 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 C7H7+ + NO 2. Transition structures and intermediates for those isomerization are also determined in this work.
KW - Ab initio calculations
KW - Dissociation
KW - P-nitrotoluene
KW - Photoionization
KW - Synchrotron radiation
UR - https://www.scopus.com/pages/publications/84862280246
U2 - 10.1016/j.molstruc.2012.03.059
DO - 10.1016/j.molstruc.2012.03.059
M3 - 文章
AN - SCOPUS:84862280246
SN - 0022-2860
VL - 1020
SP - 105
EP - 111
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
ER -