Search for a Small Chromophore with Efficient Singlet Fission: Biradicaloid Heterocycles

被引：100

作者：

Akdag, Akin ^{[1
,2
]}

Havlas, Zdenek ^{[1
,2
]}

Michl, Josef ^{[1
,2
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Prague 16110 2, Czech Republic

[2] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 134卷 / 35期

关键词：

MOLECULAR WAVE-FUNCTIONS; ANO BASIS-SETS; EXCITON FISSION; CHEMISTRY; RADICALS; FLUORESCENCE; PENTACENE; TETRACENE; SPECTRA; YIELD;

D O I：

10.1021/ja3063327

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Of the five small biradicaloid heterocycles whose S-1, S-2, T-1, and T-2 adiabatic excitation energies were examined by the CASPT2/ANO-L-VTZP method, two have been found to meet the state energy criterion for efficient e singlet fission and are recommended to the attention of synthetic chemists and photophysicists.

引用

页码：14624 / 14631

页数：8

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