Electronic Structure of Oxyallyl Diradical A Photoelectron自由基的烯丙基正光电子的电子结构.pptVIP

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Electronic Structure of Oxyallyl Diradical A Photoelectron自由基的烯丙基正光电子的电子结构.ppt

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Electronic Structure of Oxyallyl Diradical:A Photoelectron Spectroscopic Study Takatoshi Ichino, Rebecca L. Hoenigman, Adam J. Gianola, Django H. Andrews, and W. Carl Lineberger JILA and Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309 Weston T. Borden Department of Chemistry, University of North Texas Denton, TX 76203 Stephen J. Blanksby Department of Chemistry, University of Wollongong Wollongong, NSW 2522, Australia Trimethylenemethane (TMM)vsOxyallyl TMM Diradical intermediate in thermal rearrangement of methylenecyclopropane (MCP) Trimethylenemethane (TMM) diradical TMM triplet, singlet wave functions Configuration interaction for 1Ex′ TMM Configuration interaction for 1Ey′ TMM Three lowest electronic states of TMM Electron detachment from TMM anion Oxyallyl intermediates Oxygen substitution: Oxyallyl diradical Hartree-Fock for non-degenerate system Oxyallyl anion : O￣ + acetone reaction Photoelectron spectrum of M?H ion Photoelectron spectrum of M?H2 and M?H ions Photoelectron spectrum of M?H2 ion Photoelectron spectrum of M?H2 ion Franck-Condon simulation for the 3B2 oxyallyl diradical Conclusions The 351 nm photoelectron spectrum of oxyallyl anion has been measured. The Franck-Condon fitting is successful for the transition from the 2A2 ground state of oxyallyl anion to the 3B2 state of oxyallyl, based on B3LYP/6-311++G(d,p) optimized geometries and normal modes. Vibrational progression is observed for a CCC bending mode of 400 ± 20 cm-1 in the 3B2 spectrum. Angular distributions of the photoelectrons from oxyallyl anion reveal an electronic state of oxyallyl to the lower electron binding energy side of the 3B2 spectrum. This is assigned to the 1A1 ground state of oxyallyl. The electron affinity of oxyallyl is 1.945 ± 0.010 eV, and the term energy for the 3B2 state is 0.056 ± 0.005 eV. Acknowledgements Adam J. Gianola, Django H. Andrews, Rebecca L. Hoenigman, and W. Carl Lineberger, University of Colorado at Bou