Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers

被引：41

作者：

Buchanan, Eric A. ^{[1
]}

Michl, Josef ^{[1
,2
]}

机构：

[1] Univ Colorado, Dept Chem, Boulder, CO 80309 USA

[2] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16610 6, Czech Republic

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 139卷 / 44期

关键词：

EXCITON FISSION; SOLAR-CELLS; THIN-FILM; MODEL; 1,3-DIPHENYLISOBENZOFURAN; CHROMOPHORES; BIRADICALS; CRYSTALS; SYSTEMS; DESIGN;

D O I：

10.1021/jacs.7b07963

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A simplified version of the frontier orbital model for a noncovalent dimer is used to derive guidelines for dimer geometries that maximize the square of the electronic matrix element for singlet fission. The use of the guidelines requires only the knowledge of the highest occupied and lowest unoccupied orbital of the monomer and the overlaps of the atomic orbitals on partner A with those on partner B.

引用

收藏

页码：15572 / 15575

页数：4

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