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À propos de : On the Electronic Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons        

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  • On the Electronic Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons
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  • The electronic excited-state properties of a series of dehydrogenated polycyclic aromatic hydrocarbons fromphenyl through to decacyl are reported. The radicals were investigated by use of time-dependent densityfunctional theory in conjunction with the B3LYP functional. The π* and n orbitals were seen to converge inenergy as the system increased in size, yet all radicals were found to have A‘ ground states. In addition to thestudy of the electronic state symmetries, the excited-state transitions and oscillator strengths were investigatedwith the resulting transitions found within the visible region of the spectrum, placing these radicals in thelarge group of candidate carriers of the diffuse interstellar bands.
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