Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor–acceptor systems. Part I

Abstract

Articles you may be interested inA long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states J. Chem. Phys. 130, 054112 (2009); 10.1063/1.3073302 Time-dependent density functional theory study on intramolecular charge transfer and solvent effect of dimethylaminobenzophenone A global investigation of excited state surfaces within time-dependent density-functional response theory Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor-acceptor systems. Part II

Pp体系双荧光及分子内电荷转移的理论研究

“…这类分子 都具有双荧光现象 [4] : 一个正常的发射谱F B (起源于 定域在苯环上的π-π*型LE态)和一个红移的发射谱 F A (产生于一个强极性的ICT态). 溶剂的极性对红移 谱有很大的影响, 而对正常谱的影响却很小 [5] . 自从 1959 年发现双荧光现象以来 [4] , 人们就提出了很多 理论模型来解释它的机理, 比如扭转的分子内电荷 转移(TICT) [6] 、平面分子内电荷转移(PICT) [7,8] 、以及 摇摆的分子内电荷转移(WICT) [9] [7,10] .…”

Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells

“…The progresses in CPU resources now allow to compute the absorption spectra of large molecular species, such as the DSSCs dyes [35][36][37][38]. For such calculations, one of the most popular schemes remains the time-dependent density functional theory (TDDFT) as it provides results that qualitatively agree with experimental data for a reasonable computational effort, especially when hybrid functionals are used [39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54]. Nevertheless, it is known that ''cyaninelike" structures such as triphenylamine derivatives may be problematic to study with DFT [55][56][57][58].…”

Toward an Accurate Description of Thermally Activated Delayed Fluorescence: Equal Importance of Electronic and Geometric Factors

“…In many typical TADF emitters, the dihedral angle between the donor and acceptor is allowed to twist by 30–60° during the geometry relaxation in the S 1 state, , which may be driven by the molecular orbital energy gaps between the donor and acceptor fragments . Such a twisting not only decreases vertical emission energy but also the value of Δ E ST . − Unfortunately, it is still difficult to obtain reliable S 1 molecular geometries in D–A systems. − Combining both geometric and electric factors, a spurious CT nature of S 1 will result in the vanishing oscillator strength and spin orbit-coupling, underestimating the rate of reverse intersystem crossing and vice versa for the spurious LE nature. − The reliability of functionals in predicting both factors needs to be benchmarked toward successful design of TADF emitters.…”