scholarly journals Charge-transfer states in triazole linked donor–acceptor materials: strong effects of chemical modification and solvation

2017 ◽  
Vol 19 (27) ◽  
pp. 18055-18067 ◽  
Author(s):  
Paul Kautny ◽  
Florian Glöcklhofer ◽  
Thomas Kader ◽  
Jan-Michael Mewes ◽  
Berthold Stöger ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Chemical Modification ◽  
Computational Methods ◽  
Donor Acceptor ◽  
High Level

A new series of push–pull chromophores are synthesized, spectroscopically characterized, and their excited state energies and wavefunctions are elucidated by high-level computational methods.

Bending-Type Electron Donor–Donor–Acceptor Triad: Dual Excited-State Charge-Transfer Coupled Structural Relaxation

2019 ◽  
Vol 31 (15) ◽  
pp. 5981-5992 ◽  
Author(s):  
Jia-An Lin ◽  
Shu-Wei Li ◽  
Zong-Ying Liu ◽  
Deng-Gao Chen ◽  
Chun-Ying Huang ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Electron Donor ◽  
Structural Relaxation ◽  
Donor Acceptor ◽  
State Charge

scholarly journals Excited‐State Charge Transfer in Covalently Functionalized MoS 2 with a Zinc Phthalocyanine Donor–Acceptor Hybrid

2019 ◽  
Vol 131 (17) ◽  
pp. 5768-5773 ◽  
Author(s):  
Ruben Canton‐Vitoria ◽  
Habtom B. Gobeze ◽  
Vicente M. Blas‐Ferrando ◽  
Javier Ortiz ◽  
Youngwoo Jang ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Zinc Phthalocyanine ◽  
Donor Acceptor ◽  
State Charge

Ground and excited state dipole moments of planar vs. twisted p-N,N-(dimethylamino)benzonitrile systems: maximum charge transfer for minimum overlap

1992 ◽  
Vol 70 (7) ◽  
pp. 1932-1938 ◽  
Author(s):  
Hemant K. Sinha ◽  
S. Muralidharan ◽  
Keith Yates
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Degrees Of Freedom ◽  
Theoretical Calculations ◽  
Dipole Moments ◽  
Torsional Angle ◽  
Dimethylamino Group ◽  
Maximum Charge ◽  
Donor Acceptor ◽  
Excited State Dipole Moments

Electric field induced change in the absorption spectrum (electrochromism) has been employed to obtain the ground and excited state dipole moments of planar and sterically hindered (twisted) p-N,N-(dimethylamino)benzonitriles in dioxane solution. These studies support the twisted intramolecular charge transfer (TICT) hypothesis and provide additional insight to the TICT concept. The charge transfer nature of the excited state has been found to directly depend on the torsional angle of the N,N-dimethylamino group with respect to the benzonitrile moiety. It is suggested that solvent coupling is essential to initiate twisting by affecting the intramolecular degrees of freedom and the existence of the highly dipolar excited state is a result of such twisting of the donor–acceptor bond. Theoretical calculations have been performed to explain the observed changes in dipole moment values.

scholarly journals Inside Cover: Probing Charge Transfer in Benzodifuran-C60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays (ChemPhysChem 13/2013)

ChemPhysChem ◽  
2013 ◽  
Vol 14 (13) ◽  
pp. 2870-2870
Author(s):  
Hui Li ◽  
Christina Schubert ◽  
Pavlo O. Dral ◽  
Rubén D. Costa ◽  
Andrea La Rosa ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Electron Donor ◽  
Donor Acceptor

scholarly journals TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix

2020 ◽  
Author(s):  
Seung-Je Woo ◽  
Jang-Joo Kim
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Energy Distribution ◽  
Dihedral Angle ◽  
Energy Band ◽  
Td Dft ◽  
Donor Acceptor ◽  
Transfer State ◽  
Conformational Distribution ◽  
Triplet Instability

Reverse intersystem crossing (RISC) rate of a thermally activated delayed fluorescence (TADF) molecule is sensitive to the energy alignment of singlet charge-transfer state (<sup>1</sup>CT), triplet charge-transfer state (<sup>3</sup>CT), and locally excited triplet state (<sup>3</sup>LE). However, the energy distribution of the charge-transfer states originating from the conformational distribution of TADF molecules in a solid matrix inevitably generated during the preparation of a solid sample due to the rotatable donor-acceptor linkage is rarely considered. Moreover, the investigation of the energy distribution of the <sup>3</sup>CT state is both theoretically and experimentally difficult due to the triplet instabilities of time-dependent density functional (TD-DFT) calculations and difficulties in phosphorescence measurements, respectively. As a result, the relation between conformational distribution, configurations of excited state transition orbitals, and excited state energies/dynamics have not been clearly explained. In this work, we determined the energy distribution of CT states of the TADF emitter TPSA in frozen toluene at 77 K by the measurement of time-resolved spectra in the full time range (1 ns ~ 30 s) of emission including prompt fluorescence, TADF, <sup>3</sup>CT phosphorescence, and <sup>3</sup>LE phosphorescence. We obtained the energy band of CT states where <sup>1</sup>CT and <sup>3</sup>CT states are distributed in the range of 2.85-3.00 eV and 2.64-2.96 eV, respectively. We tested various global hybrid and long-range corrected functionals for the TD-DFT calculation of <sup>3</sup>CT energy of TPSA and found that only the M11 functional shows consistent results without triplet instability. We performed TD-DFT with the M11* functional optimized for robust dihedral angle scan of <sup>3</sup>CT states without triplet instability and reproduced the energy band structure obtained from the experiment. Through TD-DFT and experimental investigations, it is estimated that the dihedral angle of donor-acceptor (θ<sub>D-A</sub>) and acceptor-linker (θ<sub>A</sub>) of TPSA in frozen toluene lie within the range of 70°≤θ<sub>D-A</sub>≤90° and 0°≤θ<sub>A</sub>≤30° respectively. Our results show that the dihedral angle distribution must be considered for further investigation of the photophysics of TADF molecules and the development of stable and efficient TADF emitters.

Solvation-Dependent Excited-State Dynamics of Donor–Acceptor Molecules with Hybridized Local and Charge Transfer Character

2020 ◽  
Vol 124 (10) ◽  
pp. 5574-5582 ◽  
Author(s):  
Wei Zhang ◽  
Jie Kong ◽  
Dehua Hu ◽  
Min Tao ◽  
Xinmiao Niu ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Excited State Dynamics ◽  
Donor Acceptor ◽  
Acceptor Molecules

Accurate description of hybridized local and charge-transfer excited-state in donor–acceptor molecules using density functional theory

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 108404-108410 ◽  
Author(s):  
Y. Y. Pan ◽  
J. Huang ◽  
Z. M. Wang ◽  
S. T. Zhang ◽  
D. W. Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Charge Transfer ◽  
Ground State ◽  
Density Functional ◽  
Accurate Description ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Acceptor Molecules

The ωB97X was the most reliable functional for the accurate description of HLCT state at ground state and excited state.

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