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Dissociative Photoionization of 3-methyl-2-buten-1-ol: Experiments and Calculations
- Issue 2, Pages: 74-80(2022)
- 作者机构：
1. 东华理工大学核科学与工程学院
2. 东华理工大学核技术应用教育部工程研究中心
- 作者简介：
- 基金信息：
DOI：10.16056/j.2096-7705.2022.02.013
CLC： X51-
Published：2022
- 稿件说明：
移动端阅览
杨昊航, 赵玉杰. Dissociative Photoionization of 3-methyl-2-buten-1-ol: Experiments and Calculations[J]. 2022, (2): 74-80.
杨昊航, 赵玉杰. Dissociative Photoionization of 3-methyl-2-buten-1-ol: Experiments and Calculations[J]. 2022, (2): 74-80. DOI： 10.16056/j.2096-7705.2022.02.013.
摘要
为探究新型燃料 3- 甲基 -2- 丁烯 -1- 醇的光化学性质，利用同步辐射真空紫外光结合超声膨胀分子束反射式飞行时间质谱研究 3- 甲基 -2- 丁烯 -1- 醇分子在 8～12 e V 光子能量范围内的光电离解离反应。通过测量母体分子的光电离质谱以及母体离子和主要碎片离子的光电离效率曲线，并使用 Gaussian 软件计算了电离解离过程中所有中间体、过渡态和产物的结构与能量，根据实验结果与理论计算，确定了 3- 甲基 -2- 丁烯 -1- 醇的电离能为 8.69 e V，主要碎片离子 C
4
H
7
O
+
和 C
5
H
8
+
的出现势分别为 9.52 和 9.65 e V。提出了其可能的解离通道为 C
5
H
10
O
+
→C
4
H
7
O
+
+ CH
3
与 C
5
H
10
O
+
→C
5
H
8
+
+ H
2
O，分析出解离机制主要为甲基自由基的脱离与 H 原子的转移，为 3- 甲基 -2- 丁烯 -1- 醇的大气光化学反应机制提供了参考。
Abstract
In order to explore the photochemical properties of the new fuel 3-methyl-2-buten-1-ol
the photoionization dissociation of 3-methyl-2-buten-1-ol molecule in the energy range of 8-12 e V was studied by synchrotron radiation vacuum ultraviolet （SR-VUV） light source and supersonic expanding molecular beam reflectron time-of-flight mass spectrometer system （TOF-MS）. By measuring the pho
toionization mass spectra of the parent molecule and the photoionization efficiency curves of the parent molecule and major fragment ions. In addition
the structure and energy of all intermediates
transition states and products during ionization and dissociation were calculated using Gaussian software. Based on the experimental results and theoretical calculations
the ionization energy of 3-methyl-2-buten-1-ol molecule was determined to be 8.69 e V
and the appearance energies of the major fragment ions C
4
H
7
O
+
and C
5
H
8
+
were 9.52 and 9.65 e V
respectively. The possible dissociation channels were proposed as C
5
H
10
O
+
→C
4
H
7
O
+
+ CH
3
and C
5
H
10
O
+
→C
5
H
8
+
+ H
2
O. The dissociation mechanism was analyzed as mainly the detachment of methyl radicals and the transfer of H atoms
which provided a reference for the atmospheric photochemical reaction mechanism of 3-methyl-2-buten-1-ol.
关键词
Keywords
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