Temporary anion states of p-benzoquinone: shape and core-excited resonances. 2014

Hsiu-Yao Cheng, and Yu-Shiuan Huang
Department of Chemistry, Tunghai University, 1727, Taiwan Boulevard Sec. 4, Taichung 40704, Taiwan, Republic of China. hycheng@thu.edu.tw.

The studies of shape and core-excited resonances are essential in the bonding and electronic processes of quinones. So far, the experimental results of temporary anion states for p-benzoquinone cannot be fully ascertained computationally. In this paper, both resonances of p-benzoquinone are investigated via the stabilization method (SM). For shape resonances, the stabilized Koopmans theorem is adopted in the framework of long range corrected density functional theory (LC-DFT). As for core-excited resonances, the SM coupled with long range corrected time-dependent density functional theory (LC-TDDFT) is employed. The resonance energies and lifetimes are then estimated via an analytic continuation procedure in conjunction with the stabilization plots. Using this novel combination, previous experimental results of temporary anion states can be successfully identified. It is believed that this novel approach can be an accurate and efficient methodology in the study of temporary anion states of quinones.

UI MeSH Term Description Entries
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D000838 Anions Negatively charged atoms, radicals or groups of atoms which travel to the anode or positive pole during electrolysis. Anion
D016227 Benzoquinones Benzene rings which contain two ketone moieties in any position. They can be substituted in any position except at the ketone groups. 1,2-Benzoquinones,1,4-Benzoquinones,Benzodiones,2,5-Cyclohexadiene-1,4-Diones,o-Benzoquinones,p-Benzoquinones

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