Theoretical study of the formation process of HLCT state in multiple donor-acceptor molecular systems

AbstractAggregation-induced emission (AIE) has proven to be a viable strategy to achieve highly efficient room temperature phosphorescence (RTP) in bulk by restricting molecular motions. Here, we show that by utilizing triphenylamine (TPA) as an electronic donor that connects to an acceptor via an sp3 linker, six TPA-based AIE-active RTP luminophores were obtained. Distinct dual phosphorescence bands emitting from largely localized donor and acceptor triplet emitting states could be recorded at lowered temperatures; at room temperature, only a merged RTP band is present. Theoretical investigations reveal that the two temperature-dependent phosphorescence bands both originate from local/global minima from the lowest triplet excited state (T1). The reported molecular construct serves as an intermediary case between a fully conjugated donor-acceptor system and a donor/acceptor binary mix, which may provide important clues on the design and control of high-freedom molecular systems with complex excited-state dynamics.

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Nonvolatile Ternary Resistive Memory Performance of a Benzothiadiazole-Based Donor–Acceptor Material on ITO-Coated Glass

Coatings ◽

10.3390/coatings11030318 ◽

2021 ◽

Vol 11 (3) ◽

pp. 318

Author(s):

Yang Li ◽

Cheng Zhang ◽

Zhiming Shi ◽

Jingni Li ◽

Qingyun Qian ◽

...

Keyword(s):

Data Storage ◽

High Performance ◽

Memory Performance ◽

Resistive Memory ◽

Molecular Systems ◽

Threshold Voltages ◽

Donor Acceptor ◽

Low Threshold ◽

Multilevel Memory ◽

Further Development

The explosive growth of data and information has increasingly motivated scientific and technological endeavors toward ultra-high-density data storage (UHDDS) applications. Herein, a donor−acceptor (D–A) type small conjugated molecule containing benzothiadiazole (BT) is prepared (NIBTCN), which demonstrates multilevel resistive memory behavior and holds considerable promise for implementing the target of UHDDS. The as-prepared device presents distinct current ratios of 105.2/103.2/1, low threshold voltages of −1.90 V and −3.85 V, and satisfactory reproducibility beyond 60%, which suggests reliable device performance. This work represents a favorable step toward further development of highly-efficient D−A molecular systems, which opens more opportunities for achieving high performance multilevel memory materials and devices.

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Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

The Journal of Chemical Physics ◽

10.1063/1.4972005 ◽

2016 ◽

Vol 145 (24) ◽

pp. 244705 ◽

Cited By ~ 11

Author(s):

Shuang-Bao Li ◽

Yun Geng ◽

Yu-Ai Duan ◽

Guang-Yan Sun ◽

Min Zhang ◽

...

Keyword(s):

Charge Transfer ◽

Theoretical Study ◽

Transfer Mechanism ◽

Charge Transfer Mechanism ◽

Donor Acceptor

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Experimental and theoretical study of the nonlinear birefringence in the formation process of vector solitons in a total polarization control ring cavity bias twist fiber

Optics & Laser Technology ◽

10.1016/j.optlastec.2021.107675 ◽

2022 ◽

Vol 147 ◽

pp. 107675

Author(s):

L.A. Rodríguez-Morales ◽

I. Armas-Rivera ◽

M. Durán-Sánchez ◽

E. Silvestre ◽

M.V. Andrés ◽

...

Keyword(s):

Formation Process ◽

Theoretical Study ◽

Ring Cavity ◽

Polarization Control ◽

Total Polarization ◽

Nonlinear Birefringence

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Theoretical Study on the Correlation between Band Gap, Bandwidth, and Oscillator Strength in Fluorene-Based Donor−Acceptor Conjugated Copolymers

The Journal of Physical Chemistry B ◽

10.1021/jp9018603 ◽

2009 ◽

Vol 113 (24) ◽

pp. 8268-8277 ◽

Cited By ~ 58

Author(s):

Ying-Chieh Hung ◽

Jyh-Chiang Jiang ◽

Chi-Yang Chao ◽

Wei-Fang Su ◽

Shiang-Tai Lin

Keyword(s):

Band Gap ◽

Oscillator Strength ◽

Theoretical Study ◽

Donor Acceptor ◽

Conjugated Copolymers

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Donor–acceptor substituted 1,8-naphthalimides: design, synthesis, and structure–property relationship

Journal of Materials Chemistry C ◽

10.1039/c9tc02634g ◽

2019 ◽

Vol 7 (47) ◽

pp. 14798-14815 ◽

Cited By ~ 3

Author(s):

Madhurima Poddar ◽

Gangala Sivakumar ◽

Rajneesh Misra

Keyword(s):

Structure Property ◽

Design Synthesis ◽

Molecular Systems ◽

Property Relationship ◽

Structure Property Relationship ◽

Donor Acceptor ◽

Organic Photonics

Research on developing new donor–acceptor (D–A) substituted 1,8-naphthalimide (NI) based molecular systems is a rapidly growing research are due to their wide-ranging applications in the field of organic photonics and electronics.

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A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

Open Chemistry ◽

10.2478/s11532-008-0029-0 ◽

2008 ◽

Vol 6 (3) ◽

pp. 400-403 ◽

Cited By ~ 5

Author(s):

Hafid Anane ◽

Soufiane Houssame ◽

Abdelali Guerraze ◽

Abdeladim Guermoune ◽

Abderrahim Boutalib ◽

...

Keyword(s):

Theoretical Study ◽

Substituent Effects ◽

Lone Pair ◽

Proton Affinities ◽

Lone Pair Orbital ◽

Chlorine Substitution ◽

Donor Acceptor ◽

Nitrogen Lone Pair ◽

The Stability ◽

N Compounds

AbstractThe complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.

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