Triplet Excited States of Cyclic Disulfides and Related Compounds: Electronic Structures, Geometries, Energies, and Decay

2011 ◽  
Vol 115 (4) ◽  
pp. 540-546 ◽  
Author(s):  
Saroja Ginagunta ◽  
Götz Bucher
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Triplet Excited States ◽  
Related Compounds

Access to the triplet excited states of organic chromophores

2020 ◽  
Vol 49 (17) ◽  
pp. 6122-6140 ◽  
Author(s):  
Devika Sasikumar ◽  
Athira T. John ◽  
Jeswin Sunny ◽  
Mahesh Hariharan
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Organic Chromophores ◽  
Triplet Excited States

Triplet excited states, ubiquitous in organic chromophores, can be accessed through various pathways. The feasibility of each pathway is determined by the molecular and electronic structures of the organic chromophores.

Theoretical Studies on the Electronic Structures and Spectral Properties of Two Iridium(III) Complexes with Tetraphenylimidodiphosphinate Ligand

2013 ◽  
Vol 660 ◽  
pp. 35-39
Author(s):  
De Ming Han ◽  
Gang Zhang ◽  
Li Hui Zhao
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Spectral Properties ◽  
Emission Spectra ◽  
Electron Affinities ◽  
Geometrical Structures ◽  
Ligand Charge Transfer ◽  
Triplet Excited States ◽  
Homo Lumo ◽  
Theoretical Results

The geometrical structures, electronic structures, and spectral properties of two Ir(III) complexes with tetraphenylimidodiphosphinate ligand were investigated theoretically. The ground and the lowest lying triplet excited states were fully optimized at the B3LYP/LANL2DZ. TDDFT/PCM calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively. The lowest lying absorptions were calculated to be at 436 and 405 nm for the two Ir(III) complexes, respectively, and they have the transition configuration of HOMO → LUMO. The lowest lying transitions can be assigned as metal/ligand-to-ligand charge transfer (MLCT/LLCT) character for the two Ir(III) complexes. Ionization potentials (IP) and electron affinities (EA) were calculated to evaluate the injection abilities of holes and electrons. The theoretical results can be expected to provide valuable information to design new OLED materials.

Dipole moments of singlet and triplet excited states of 4-N,N-dimethylaminobenzonitrile and related compounds and of their solute—solvent exciplexes

1984 ◽  
Vol 104 (1) ◽  
pp. 38-45 ◽  
Author(s):  
Robert J. Visser ◽  
Petra C.M. Weisenborn ◽  
Cyril A.G.O. Varma ◽  
Mathijs P. De Haas ◽  
John M. Warman
Keyword(s):  
Excited States ◽  
Dipole Moments ◽  
Triplet Excited States ◽  
Related Compounds

Unconventional singlet fission materials

2021 ◽  
Author(s):  
Tobias Ullrich ◽  
Dominik Munz ◽  
Dirk M. Guldi
Keyword(s):  
Excited States ◽  
Singlet Fission ◽  
Triplet Excited States

Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation transforms into two triplet excited states.

Different Quenching Effect of Intramolecular Rotation on the Singlet and Triplet Excited States of Bodipy

2017 ◽  
Vol 122 (1) ◽  
pp. 185-193 ◽  
Author(s):  
Zhangrong Lou ◽  
Yuqi Hou ◽  
Kepeng Chen ◽  
Jianzhang Zhao ◽  
Shaomin Ji ◽  
...  
Keyword(s):  
Excited States ◽  
Quenching Effect ◽  
Triplet Excited States ◽  
Intramolecular Rotation

Study of the triplet excited states and DFT calculations of iridium(III) complexes with mixed ligands

2018 ◽  
Vol 1164 ◽  
pp. 164-171
Author(s):  
Naokazu Yoshikawa ◽  
Shoko Yamazaki ◽  
Natsumi Kato ◽  
Nobuko Kanehisa ◽  
Tsuyoshi Inoue ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Excited States ◽  
Mixed Ligands ◽  
Triplet Excited States
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