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Potential Use of Squarates and Croconates as Singlet Fission Sensitizers
Author(s) -
LópezCarballeira D.,
Casanova D.,
Ruipérez F.
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800329
Subject(s) - diradical , singlet fission , singlet state , chemistry , fission , molecule , photochemistry , singlet oxygen , chemical physics , computational chemistry , triplet state , atomic physics , physics , nuclear physics , excited state , organic chemistry , oxygen , neutron
The geometrical and electronic structures of 44 squarate and croconate derivatives are computationally studied by quantum chemistry methods, in the pursuit of new singlet fission sensitizers. A non‐negligible singlet open‐shell diradical character is observed for most of the studied molecules, which can be controlled through chemical substitution as well as by the size of the central ring. Such a diradical character is related to small singlet‐triplet energy gaps, facilitating the accomplishment of the singlet fission energetic requirements. In general, the present results indicate that squarates hold superior singlet fission capabilities than croconates, although we have identified several derivatives within both families as promising singlet fission sensitizers.