异补骨脂素热解实验和理论研究

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.

Experimental and Theoretical Study on Pyrolysis of Isopsoralen

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.