Core Excitation, Specific Dissociation, and the Effect of the Size of Aromatic Molecules Connected to Oxygen: Phenyl Ether and 1,3-Diphenoxybenzene

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• 作者：Yi-Shiue Lin ; Shu-Yu Lin ; Yuan T. Lee ; Chien-Ming Tseng ; Chi-Kung Ni ; Chen-Lin Liu ; Cheng-Cheng Tsai ; Jien-Lian Chen ; Wei-Ping Hu
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：September 11, 2014
• 年：2014
• 卷：118
• 期：36
• 页码：7803-7815
• 全文大小：791K
• ISSN：1520-5215

文摘

Near-edge X-ray absorption fine structure (NEXAFS) spectra of phenyl ether at the carbon K-edge and 1,3-diphenoxybenzene at both the carbon and oxygen K-edges were measured in the total ion yield mode using X-rays from a synchrotron and a reflectron time-of-flight mass spectrometer. Time-dependent density functional theory was adopted to calculate the carbon and oxygen K-edge NEXAFS spectra of phenol, phenyl ether, and 1,3-diphenoxybenzene. The assignments and a comparison of the experimental and calculated spectra are presented. The mass spectra of ionic products formed after X-ray absorption at various excitation energies are also reported. Specific dissociations were observed for the 1s 鈫?蟺* transition of phenyl ether. In comparison with phenol and phenyl ether, the dependence of the fragmentation on the excitation site and destination state was weak in 1,3-diphenoxybenzene, likely as a result of delocalization of the valence electrons and rapid randomization of energy.