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

Qiang Zhang; Wenzheng Fang; Yang Xie; Maoqi Cao; Yujie Zhao; Xiaobin Shan; Fuyi Liu; Zhenya Wang; Liusi Sheng

doi:10.1016/j.molstruc.2012.03.059

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

Qiang Zhang
, Wenzheng Fang
, Yang Xie
, Maoqi Cao
, Yujie Zhao
, Xiaobin Shan
, Fuyi Liu
, Zhenya Wang
, Liusi Sheng^*

^*Corresponding author for this work

University of Science and Technology of China
CAS - Anhui Institute of Optics and Fine Mechanics

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	105-111
Number of pages	7
Journal	Journal of Molecular Structure
Volume	1020
DOIs	https://doi.org/10.1016/j.molstruc.2012.03.059
State	Published - 8 Aug 2012
Externally published	Yes

Keywords

Ab initio calculations
Dissociation
P-nitrotoluene
Photoionization
Synchrotron radiation

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10.1016/j.molstruc.2012.03.059

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@article{f635faff70654b5998c7276d679c77c3,

title = "Photoionization and dissociation study of p-nitrotoluene: Experimental and theoretical insights",

abstract = "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.",

keywords = "Ab initio calculations, Dissociation, P-nitrotoluene, Photoionization, Synchrotron radiation",

author = "Qiang Zhang and Wenzheng Fang and Yang Xie and Maoqi Cao and Yujie Zhao and Xiaobin Shan and Fuyi Liu and Zhenya Wang and Liusi Sheng",

year = "2012",

month = aug,

day = "8",

doi = "10.1016/j.molstruc.2012.03.059",

language = "英语",

volume = "1020",

pages = "105--111",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

}

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 -

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

Abstract

Keywords

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