关于脱氢多环芳烃的电子性质

On the electronic properties of dehydrogenated polycyclic aromatic hydrocarbons.

作者信息

Kokkin Damian L, Schmidt Timothy W

机构信息

School of Chemistry, University of Sydney, NSW 2006, Australia.

出版信息

J Phys Chem A. 2006 May 11;110(18):6173-7. doi: 10.1021/jp057441v.

DOI:10.1021/jp057441v

PMID:16671689

Abstract

The electronic excited-state properties of a series of dehydrogenated polycyclic aromatic hydrocarbons from phenyl through to decacyl are reported. The radicals were investigated by use of time-dependent density functional theory in conjunction with the B3LYP functional. The pi and n orbitals were seen to converge in energy as the system increased in size, yet all radicals were found to have A' ground states. In addition to the study of the electronic state symmetries, the excited-state transitions and oscillator strengths were investigated with the resulting transitions found within the visible region of the spectrum, placing these radicals in the large group of candidate carriers of the diffuse interstellar bands.

摘要

报道了一系列从苯基到癸酰基的脱氢多环芳烃的电子激发态性质。通过使用含时密度泛函理论结合B3LYP泛函对这些自由基进行了研究。随着体系尺寸的增加，π轨道和n轨道的能量趋于收敛，但所有自由基均具有A'基态。除了对电子态对称性的研究外，还对激发态跃迁和振子强度进行了研究，结果发现跃迁发生在光谱的可见光区域，这使得这些自由基属于弥漫星际带的大量候选载体。