Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran

0461754 - ÚOCHB 2017 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR GA15-19143S
Institucionální podpora: RVO:61388963
Klíčová slova: intramolecular singlet fission * density functional theory * exciton fission
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.847, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0261350