Excited-State Behavior of ortho-Phenylenes

被引：44

作者：

Hartley, C. Scott ^{[1
]}

机构：

[1] Miami Univ, Dept Chem & Biochem, Oxford, OH 45056 USA

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2011年 / 76卷 / 21期

基金：

美国国家科学基金会;

关键词：

EFFECTIVE CONJUGATION LENGTH; DENSITY-FUNCTIONAL THEORY; OLIGOMERS; POLYPHENYLENES; POLYMERS; SPECTRA;

D O I：

10.1021/jo201842q

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The excited-state properties of unsubstituted ortho-phenylene oligomers have been studied using TD-DFT. Calculations of vertical transitions at the helical ground-state geometries are in good qualitative agreement with the experimental UV-vis spectra. In the excited state, the spring-like compounds compress; for the longer oligomers, this compression is localized at one end of the oligomer. This behavior explains the unusual experimentally observed hypsochromic shifts in fluorescence spectra with increasing oligomer length.

引用

页码：9188 / 9191

页数：4

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