Addition/Correction pubs.acs.org/JPCA
Correction to “Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems” Soichi Ito,†,‡ Takanori Nagami,§ and Masayoshi Nakano*,§,∥ †
Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan ‡ Elements Strategy Initiative for Catalysts and Batteries, Kyoto University, Kyoto University Katsura, Kyoto, Kyoto 615-8520, Japan § Department of Materials Engineering Science, Graduate School of Engineering Science and ∥Center for Spintronics Research Network, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
J. Phys. Chem. A2016120(31)62366241DOI: 10.1021/acs.jpca.6b07153
I
n Table 1 in page 6237, two of the direct-overlap couplings of o-Pc, namely, FH1L2 and FL1L2, were not correctly shown and thus should be exchanged. The corrected Table is below: The same data are also found in the Supporting Information in the original publication (Table S1), where the data are filled in correctly. The ciration number in Table 1 is for that in the original paper. The correction does not change any discussions or results in the paper. However, the relative amplitudes of FH1L2 and FL1L2 were shown to be important in the energetic aspect of singlet fission.1−3
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REFERENCES
(1) Ito, S.; Nagami, T.; Nakano, M. Singlet Fission in Pancake-Bonded Systems. Phys. Chem. Chem. Phys. 2017, 19, 5737−5745. (2) Ito, S.; Nagami, T.; Nakano, M. Rational Design of Doubly-Bridged Chromophores for Singlet Fission and Triplet−Triplet Annihilation. RSC Adv. 2017, 7, 34830−34845. (3) Feng, X.; Casanova, D.; Krylov, A. I. Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers. J. Phys. Chem. C 2016, 120, 19070−19077.
Table 1. Electronic Couplingsa [meV] Calculated at RM06/cc-pVDZ26,27 Level of Theory and Experimental SF Time Constant τSF [ps] direct-overlap coupling
bridge-mediated coupling
molecule
FH1H2
FH1L2
FL1L2
FH1H2
FH1L2
FL1L2
|VSF|
τSFb
o-Pc m-Pc p-Pc Az-Pc Nm-Pc Rad-Pc
47 6 1 −2 −2 15
347 −1 −6 6 2 −1
−117 3 4 −3 0 −9
120 3 −129 158 40 444
97 0 −101 117 26 329
82 −1 −81 91 18 244
169 0.01 10 16 1 138
0.5 63 2.7
a
FL1H2 is almost the same as FH1L2 due to the approximate symmetry of the molecular structures (see Table S1−S3 and S5−S7) and thus is not shown here. bReference 14.
© XXXX American Chemical Society
A
DOI: 10.1021/acs.jpca.7b08483 J. Phys. Chem. A XXXX, XXX, XXX−XXX
