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

Date

2016-05-26

Author

Schrauben, Joel N.
Akdağ, Akın
Wen, Jin
Havlas, Zdenek
Ryerson, Joseph L.
Smith, Millie B.
Michl, Josef
Johnson, Justin C.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

241
views

0
downloads

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.

Subject Keywords

Physical and Theoretical Chemistry

URI

https://hdl.handle.net/11511/39355

Journal

JOURNAL OF PHYSICAL CHEMISTRY A

DOI

https://doi.org/10.1021/acs.jpca.6b00826

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures Marinetti, F.; Coccia, E.; Bodo, E.; Gianturco, F. A.; Yurtsever, E.; Yurtsever, M.; Yıldırım, Erol (Springer Science and Business Media LLC, 2007-07-01) Ab initio potentials are computed for alkali metal cationic partners interacting with He-4 and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical pic...
Mechanistic Insights into the Reaction of N-Propargylated Pyrrole- and Indole-Carbaldehyde with Ammonia, Alkyl Amines, and Branched Amines: A Synthetic and Theoretical Investigation Sari, Ozlem; Seybek, Ali Fatih; Kaya, Serap; Menges, Nurettin; ERDEM, SAFİYE; BALCI, METİN (Wiley, 2019-09-01) The reaction of pyrrole- and indole-carbaldehydes having a propargyl group attached to the nitrogen atom with various amines was studied. The reaction with ammonia formed pyrrolo[1,2-a]pyrazine and pyrazino[1,2-a]indole while the reaction with alkylamines such as methyl, ethyl, hexyl, and benzylamines formed the corresponding pyrazinone derivatives. Unexpectedly, the reaction with allylamine and propargylamine formed pyrazine derivatives in which the allyl and propargyl groups were removed from the molecule...
Dielectric Properties of Ethanol and Gasoline Mixtures by Terahertz Spectroscopy and an Effective Method for Determination of Ethanol Content of Gasoline ARIK, Enis; Altan, Hakan; Esentürk, Okan (American Chemical Society (ACS), 2014-05-01) Investigation of frequency dependent permittivity of mixture solutions provides information on the role of intermolecular interactions on relaxation processes of solvent and solute molecules. In this study the dielectric properties of ethanol/gasoline mixtures in the terahertz spectral region are investigated. Frequency dependent absorption coefficients, refractive indices, and complex permittivities of pure ethanol and gasoline, and their mixtures at varying ethanol volume percentages (v/v %) are reported....
Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate) Eslami, Hossein; Kesik, Melis; Karimi-Varzaneh, Hossein Ali; Mueller-Plathe, Florian (AIP Publishing, 2013-09-28) Molecular dynamics simulations are performed to determine the solubility and diffusion coefficient of carbon dioxide and nitrogen in poly(methyl methacrylate) (PMMA). The solubilities of CO2 in the polymer are calculated employing our grand canonical ensemble simulation method, fixing the target excess chemical potential of CO2 in the polymer and varying the number of CO2 molecules in the polymer matrix till establishing equilibrium. It is shown that the calculated sorption isotherms of CO2 in PMMA, employi...
INTRAZEOLITE TOPOTAXY - NA-23 DOUBLE-ROTATION NMR-STUDY OF TRANSITION-METAL HEXACARBONYLS AND OXIDES ENCAPSULATED IN SODIUM ZEOLITE-Y JELINEK, R; Özkar, Saim; OZIN, GA (American Chemical Society (ACS), 1992-07-01) Na-23 double-rotation NMR (DOR) provides details on site specific adsorption and anchoring interactions in intrazeolite hexacarbonylmetal(0) complexes, M{M(CO)6}-Na56Y, where M = Mo and W, and their molecular photooxidation products, n{MO3-x}-Na56Y, over the full composition range 0 < m less-than-or-equal-to 16, 0 < n less-than-or-equal-to 32 and 0 less-than-or-equal-to x less-than-or-equal-to 1. The shifts, intensities, and line shapes of the Na-23 DOR resonances carry information on the environments of th...

Citation Formats

J. N. Schrauben et al., “Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran,” JOURNAL OF PHYSICAL CHEMISTRY A, pp. 3473–3483, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/39355.