Core excitation, specific dissociation, and the effect of the size of aromatic molecules connected to oxygen: Phenyl ether and 1,3-diphenoxybenzene

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

*Corresponding author for this work

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

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 → π∗ 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.

Original languageEnglish
Pages (from-to)7803-7815
Number of pages13
JournalJournal of Physical Chemistry A
Volume118
Issue number36
DOIs
StatePublished - 12 Aug 2014

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