The CH3 N Diradical: Experimental and Theoretical Determinations of the Ionization Energies.
Pyrolysis of CH3 N3 under the protection of NO generates a continuous methylnitrene CH3 N diradical beam that enables the ionization energies of different ionic states of the CH3 N diradical to be determined by HeI photoelectron spectroscopy (PES; see spectrum) and both ab initio and density functional theory (DFT) calculations. The ab initio and DFT results are in excellent agreement with the PES experiment and show that the CH3 N diradical has C3v symmetry and the ground state of the CH3 N radical cation is the (2) E state.
The Center for Molecular Sciences Institute of Chemistry The Chinese Academy of Sciences, Beijing 100080, PR China, Fax:(+86) 10-62559373.
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Jing
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Zheng
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Xinjiang
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Xiaojun
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Maofa
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Dianxun
ab initio calculations; density functional calculations; ionization potentials; nitrenes; photoelectron spectroscopy; radicals