Open AccessMolecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans
Author(s) -
Eric A. Buchanan,
Jiřı́ Kaleta,
Jin Wen,
Saul H. Lapidus,
Ivana Cı́sařová,
Zdeněk Havlas,
Justin C. Johnson,
Josef Michl
Publication year - 2019
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.8b03875
Subject(s) - chromophore , trimer , singlet fission , oligomer , dimer , crystal (programming language) , singlet state , chemistry , fission , crystallography , crystal structure , reaction rate constant , computational chemistry , photochemistry , materials science , molecule , kinetics , polymer chemistry , organic chemistry , excited state , physics , triplet state , quantum mechanics , nuclear physics , neutron , programming language , computer science
Crystal structures, singlet fission (SF) rate constants, and other photophysical properties are reported for three fluorinated derivatives of 1,3-diphenylisobenzofuran and compared with those of the two crystal forms of the parent. The results place constraints on the notion that the effects of molecular packing on SF rates could be studied separately from effects of chromophore structural changes by examining groups of chromophores related by weakly perturbing substitution if their crystal structures are different. The results further provide experimental evidence that dimer-based models of SF are not sufficiently general and that trimer- and possibly even higher oligomer-based or many-body models need to be formulated.
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