Structure and photophysics of indigoids for singlet fission: Cibalackrot

Date

2019-11-01

Author

Ryerson, Joseph L.
Zaykov, Alexandr
Suarez, Luis E. Aguilar
Havenith, Remco W. A.
Stepp, Brian R.
Dron, Paul I.
Kaleta, Jiri
Akdağ, Akın
Teat, Simon J.
Magnera, Thomas F.
Miller, John R.
Havlas, Zdenek
Broer, Ria
Faraji, Shirin
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

111
views

0
downloads

We report an investigation of structure and photophysics of thin layers of cibalackrot, a sturdy dye derived from indigo by double annulation at the central double bond. Evaporated layers contain up to three phases, two crystalline and one amorphous. Relative amounts of all three have been determined by a combination of X-ray diffraction and FT-IR reflectance spectroscopy. Initially, excited singlet state rapidly produces a high yield of a transient intermediate whose spectral properties are compatible with charge-transfer nature. This intermediate more slowly converts to a significant yield of triplet, which, however, does not exceed 100% and may well be produced by intersystem crossing rather than singlet fission. The yields were determined by transient absorption spectroscopy and corrected for effects of partial sample alignment by a simple generally applicable procedure. Formation of excimers was also observed. In order to obtain guidance for improving molecular packing by a minor structural modification, calculations by a simplified frontier orbital method were used to find all local maxima of singlet fission rate as a function of geometry of a molecular pair. The method was tested at 48 maxima by comparison with the ab initio Frenkel-Davydov exciton model. Published under license by AIP Publishing.

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/56296

Journal

JOURNAL OF CHEMICAL PHYSICS

DOI

https://doi.org/10.1063/1.5121863

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations Erkoç, Şakir (Elsevier BV, 2003-02-28) The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.
The valence electronic structure and conformational flexibility of epichlorohydrin Stranges, S.; Alagia, M.; Decleva, P.; Stener, M.; Fronzoni, G.; Toffolı, Danıele; Speranza, M.; Catone, D.; Turchini, S.; Prosperi, T.; Zema, N.; Contini, G.; Keheyan, Y. (Royal Society of Chemistry (RSC), 2011-01-01) The electronic structure of epichlorohydrin is investigated in the whole valence region by a combined experimental and theoretical study. The issue of controversial assignments of the molecular electronic structure is here addressed. Photoelectron spectra (PES) and Threshold Photoelectron spectra (TPES) of room temperature molecules in the gas phase are recorded. Geometries and energies of the stable conformers due to internal rotation of the C-C-C-Cl dihedral angle, gauche-II (g-II), gauche-I (g-I), and ci...
MOLECULAR-DYNAMICS SIMULATION OF GOLD MICROCLUSTERS ERKOC, S; Katırcıoğlu, Şenay (Elsevier BV, 1988-06-17) We have investigated the energetics and the structural stability of gold microclusters containing 3–7 atoms. Molecular-dynamics techniques are employed in the simulation. The potential energy function used in the calculations includes two- and three-body interactions which are represented by Lennard-Jones- and Axilrod-Teller-type functions, respectively.
STRUCTURAL STABILITY AND ENERGETICS OF SI4 ISOMERS - TOTAL ELECTRONIC-ENERGY CALCULATION Katırcıoğlu, Şenay (Elsevier BV, 1991-09-20) The structural stability and energetics of Si4 isomers have been investigated by using an empirical tight-binding (ETB) method. It has been found that the most stable Si4 microcluster is an exact tetrahedron with T(d) symmetry.
Structural and optical properties of porous nanocrystalline Ge Kartopu, G.; Sapelkin, A. V.; Karavanskii, V. A.; Serincan, U.; Turan, Raşit (AIP Publishing, 2008-06-01) Nanocrystalline Ge films were prepared by isotropic chemical etching on single-crystalline Ge substrates with 100 and 111 orientations. The structural and optical properties have been investigated by transmission electron microscopy (TEM), electron diffraction (ED), Raman photoluminescence (PL), and infrared spectroscopy. The average size of nanocrystals (NCs) was estimated by fitting of the Raman spectra using a phonon-confinement model developed for spherical semiconductor NCs. Considered collectively TEM...

Citation Formats

J. L. Ryerson et al., “Structure and photophysics of indigoids for singlet fission: Cibalackrot,” JOURNAL OF CHEMICAL PHYSICS, pp. 0–0, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56296.