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Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran
- 1.0461754 - ÚOCHB 2017 RIV US eng J - Journal Article
Schrauben, J. N. - Akdag, A. - Wen, Jin - Havlas, Zdeněk - Ryerson, J. L. - Smith, M. B. - Michl, Josef - Johnson, J. C.
Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran.
Journal of Physical Chemistry A. Roč. 120, č. 20 (2016), s. 3473-3483. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA15-19143S
Institutional support: RVO:61388963
Keywords : intramolecular singlet fission * density functional theory * exciton fission
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.847, year: 2016
Two isomers of both the lowest excited singlet (S-1) and triplet (T-1) states of the directly para, para'-connected covalent dimer of the singlet-fission chromophore 1,3-diphenylisobenzofuran have been observed. In one isomer, excitation is delocalized over both halves of the dimer, and in the other, it is localized on one or the other half. For a covalent dimer in solution, such "excitation isomerism" is extremely rare. The vibrationally relaxed isomers do not interconvert, and their photophysical properties, including singlet fission, differ significantly.
Permanent Link: http://hdl.handle.net/11104/0261350
Number of the records: 1