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异补骨脂素热解实验和理论研究
杨玖重,张凤,贾良元,张李东*,齐飞,樊海燕,蔡继宝*
作者单位E-mail
杨玖重 中国科学技术大学国家同步辐射实验室合肥230029  
张凤 中国科学技术大学国家同步辐射实验室合肥230029  
贾良元 中国科学技术大学国家同步辐射实验室合肥230029  
张李东* 中国科学技术大学国家同步辐射实验室合肥230029 zld@ustc.edu.cn 
齐飞 中国科学技术大学国家同步辐射实验室合肥230029  
樊海燕 江西中烟工业有限责任公司南昌330096  
蔡继宝* 江西中烟工业有限责任公司南昌330096 jbcai@ustc.edu.cn 
摘要:
利用同步辐射真空紫外光电离质谱技术,在不同光子能量下,研究了异补骨脂素(C11H6O3)的低压热解,探测了不同温度下异补骨脂素的热解产物及其与前驱体的比例. 实验结果表明,异补骨脂素的主要热解产物是CO及其依次消去CO的产物(C10H6O2和C9H6O). 利用密度泛函理论计算异补骨脂素的解离途径,并利用过渡态理论计算了竞争通道的反应速率常数. 通过实验和理论的结合,确定了异补骨脂素主要解离路径和相应产物的分子结构.
关键词:  异补骨脂素,热解,同步辐射真空紫外光电离质谱,密度泛函,过渡态理论
DOI:10.1088/1674-0068/25/03/249-253
分类号:
基金项目:
Experimental and Theoretical Study on Pyrolysis of Isopsoralen
Jiu-zhong Yang,Feng Zhang,Liang-yuan Jia,Li-dong Zhang*,Fei Qi,Hai-yan Fan,Ji-bao Cai*
Abstract:
The pyrolysis of isopsoralen was studied by synchrotron vacuum ultraviolet photoionization mass spectrometry at low pressure. The pyrolysis products were detected at different photon energies, the ratios of products to precursor were measured at various pyrolysis temperatures. The experimental results demonstrate that the main pyrolysis products are primary CO and sequential CO elimination products (C10H6O2 and C9H6O). The decomposition channels of isopsoralen were also studied by the density functional theory, then rate constants for competing pathways were calculated by the transition state theory. The dominant decom-position channels of isopsoralen and the molecular structures for corresponding products were identified by combined experimental and theoretical studies.
Key words:  Isopsoralen, Pyrolysis, Synchrotron vacuum ultraviolet photoionization mass spectrometry, Density functional theory, Transition state theory