Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems
文献信息
Liwei Chen, Guangtao Yu, Wei Chen, Chunyun Tu, Xingang Zhao, Xuri Huang
Using density functional theory computations, employing the concept of a mixed π-conjugated bridge can effectively improve the first hyperpolarizability (β0) of Möbius cyclacene (MC)-based systems with a D–π–A framework. This mixed π-conjugated bridge is constructed by applying a –(CHCH)x–NH2 or –(CHCH)x–NO2 chain to modify [8]MC, which can lead to a considerable β0 value (e.g. [8]MC–(CHCH)12–NO2 (9.87 × 105 au) with only a certain chain length), much larger than the sole [8]MC (261 au) and the corresponding NH2/NO2-modified polyethylene chain with the same π-conjugated length. It is revealed that the substituent sites and the chain length can play a crucial role in improving β0 values of these MC–chain systems, where the β0 value can monotonically increase with increasing –(CHCH)x– length, and the substituent electron-withdrawing –(CHCH)x–NO2 chain is superior to the parallel electron-donating –(CHCH)x–NH2. These appealing findings can provide valuable insights into the design of novel NLO materials based on MC.
期刊推荐

Bioorganic & Medicinal Chemistry Letters

Critical Reviews in Solid State and Materials Sciences

Acta Metallurgica Sinica-English Letters

Bioorganic & Medicinal Chemistry

Journal of the Indian Institute of Science

Polycyclic Aromatic Compounds

Chinese Journal of Chemistry

Electroanalysis

Topics in Catalysis

Journal of Chemical Sciences
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.



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