Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers | Zendy

Eric A. Buchanan | Zendy; Josef Michl | Zendy

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Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers

Author(s) -

Eric A. Buchanan,

Josef Michl

Publication year - 2017

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/jacs.7b07963

Subject(s) - chemistry , atomic orbital , dimer , singlet state , fission , molecular orbital , singlet fission , non covalent interactions , matrix (chemical analysis) , covalent bond , monomer , computational chemistry , chemical physics , molecular physics , atomic physics , molecule , quantum mechanics , physics , electron , excited state , neutron , hydrogen bond , polymer , organic chemistry , chromatography

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.

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