天青
化学
蒽
单重态
激发
简单(哲学)
电离能
电离
计算化学
电子
光化学
电子亲和性(数据页)
有机化学
分子物理学
原子物理学
分子
激发态
物理
量子力学
哲学
离子
认识论
作者
Josef Michl,Erik W. Thulstrup
出处
期刊:Tetrahedron
[Elsevier]
日期:1976-01-01
卷期号:32 (2): 205-209
被引量:147
标识
DOI:10.1016/0040-4020(76)87002-0
摘要
In spite of their almost identical ionization potentials (IP's) and electron affinities (EA's), azulene and anthracene differ considrably in their lowest singlet-singlet excitation energies. This is hard to understand in the simple Hückel picture in which excitation energies are expressed as orbital energy differences, if orbital energies are taken from IP's and EA's. The difficulty is removed when electron repulsion is introduced explicitly. This is shown using simple inuitive concepts, which also account for the magnitude of singlet-triplet splitting and single out the structural features responsible for the difference between azulene and anthracene, so that generalizations are possible
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