Experimental and Theoretical Study on Pyrolysis of Isopsoralen

isopsoralen 的热分解被同步加速器真空学习在低压力的紫外光电游离团 spectrometry。热分解产品在不同光子精力被检测，到先锋的产品的比率在各种各样的热分解温度被测量。试验性的结果证明主要热分解产品是主要公司和顺序的公司消除产品(C10H6O2 和 C9H6O ) 。isopsoralen 的分解隧道被密度也学习功能的理论，然后，为竞争小径的率常数被转变状态理论计算。为相应产品的 isopsoralen 和分子的结构的主导的分解隧道被识别由联合了试验性、理论的研究。

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 （C10H602 and C9H60）. 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.