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molecular design for enhanced spin transport in molecular semiconductors

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Nano Research 2023年第12期16卷 13457-13473页

作者： Tingting Yang Yang Qin Xianrong Gu Xiangnan Sun Key Laboratory of Nanosystem and Hierarchical Fabrication CAS Center for Excellence in NanoscienceNational Center for Nanoscience and TechnologyBeijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100049China School of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001China

molecular semiconductors(MSCs),characterized by a longer spin lifetime than most of other materials due to their weak spin relaxation mechanisms,especially at room temperature,together with their abundant chemical tailorability and flexibility,are regarded as promising candidates for spintronic *** spintronics,as an emerging subject that utilizes the unique properties of MSCs to study spin-dependent phenomena and properties,has attracted wide *** molecular spintronic devices,MSCs play the role as medium for information transport,process,and storage,in which the efficient spin inject–transport process is the ***,we focus mainly on summarizing and discussing the recent advances in theoretical principles towards spin transport of MSCs in terms of the injection of spin-polarized carriers through the ferromagnetic metal/MSC interface and the subsequent transport within the MSC *** on the theoretical progress,we cautiously present targeted design strategies of MSCs that contribute to the optimization of spin-transport efficiency and give favorable approaches to exploring accessional possibilities of spintronic ***,challenges and prospects regarding current spin transport are also presented,aiming to promote the development and application of the rosy and energetic field of molecular spintronics.

关键词： molecular spintronics molecular semiconductors spin transport spin injection molecular design

molecular design of Conjugated Small Molecule Nanoparticles for Synergistically Enhanced PTT/PDT

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Nano-Micro Letters 2020年第11期12卷 25-38页

作者： Wei Shao Chuang Yang Fangyuan Li Jiahe Wu Nan Wang Qiang Ding Jianqing Gao Daishun Ling Institute of Pharmaceutics and Hangzhou Institute of Innovative Medicine College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058ZhejiangPeople’s Republic of China Jiangsu Breast Disease Center The First Affiliated Hospital with Nanjing Medical UniversityNanjing 210029JiangsuPeople’s Republic of China

Simultaneous photothermal therapy(PTT)and photodynamic therapy(PDT)is beneficial for enhanced cancer therapy due to the synergistic *** materials developed for synergistic PTT/PDT are generally multicomponent agents that need complicated preparation procedures and be activated by multiple laser *** emerging monocomponent diketopyrrolopyrrole(DPP)-based conjugated small molecular agents enable dual PTT/PDT under a single laser irradiation,but suffer from low singlet oxygen quantum yield,which severely restricts the therapeutic ***,we report acceptor-oriented molecular design of a donor-acceptor-donor(D-A-D)conjugated small molecule(IID-ThTPA)-based phototheranostic agent,with isoindigo(IID)as selective acceptor and triphenylamine(TPA)as *** strong D-A strength and narrow singlet-triplet energy gap endow IID-ThTPA nanoparticles(IID-ThTPA NPs)high mass extinction coefficient(18.2 L g^-1 cm^-1),competitive photothermal conversion efficiency(35.4%),and a dramatically enhanced singlet oxygen quantum yield(84.0%)comparing with previously reported monocomponent PTT/PDT *** a high PTT/PDT performance of IID-ThTPA NPs achieved superior tumor cooperative eradicating capability in vitro and in vivo.

关键词： molecular design Isoindigo Conjugated small molecule nanoparticles Singlet-triplet energy gap Synergistic PTT/PDT

molecular design towards two-dimensional electron acceptors for efficient non-fullerene solar cells

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Journal of Energy Chemistry 2020年第12期29卷 190-198页

作者： Yan Liu Zixian Liu Zhicheng Hu Yuanying Liang Zhenfeng Wang Zhongxin Chen Fei Huang Yong Cao Institute of Polymer Optoelectronic Materials and Devices State Key Laboratory of Luminescent Materials and DevicesSouth China University of TechnologyGuangzhou 510640GuangdongChina

Non-fullerene polymer solar cells(NF-PSCs) have gained wide attention recently. molecular design of non-fullerene electron acceptors effectively promotes the photovoltaic performance of NF-PSCs. However,molecular electron acceptors with 2-dimensional(2 D) configuration and conjugation are seldom ***, we designed and synthesized a series of novel 2 D electron acceptors for efficient NF-PSCs. With rational optimization on the conjugated moieties in both vertical and horizontal direction, these 2 D electron acceptors showed appealing properties, such as good planarity, full-spectrum absorption, high absorption extinction coefficient, and proper blend morphology with donor polymer. A high PCE of 9.76%was achieved for photovoltaic devices with PBDB-T as the donor and these 2 D electron acceptors. It was also found the charge transfer between the conjugated moieties in two directions of these 2 D molecules contributes to the utilization of absorbed photos, resulting in an exceptional EQE of 87% at 730 nm. This work presents rational design guidelines of 2 D electron acceptors, which showed great promise to achieve high-performance non-fullerene polymer solar cells.

关键词： Two-dimensional molecules Perylene diimide Electron acceptors molecular design Non-fullerene solar cells

molecular design, synthesis strategies and recent advances of hydrogels for wound dressing applications

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Chinese Journal of Chemical Engineering 2021年第2期34卷 308-320页

作者： Dan Zeng Shihong Shen Daidi Fan Shaanxi Key Laboratory of Degradable Biomedical Materials Shaanxi R&D Center of Biomaterials and Fermentation EngineeringSchool of Chemical EngineeringNorthwest UniversityXi’an 710069China

With the changes in the modern disease spectrum,pressure ulcers,diabetic feet,and vascular-derived diseases caused refractory wounds is increasing *** development of wound dressings has partly improved the effect of wound ***,traditional wound dressings can only cover the wound and block bacteria,but are generally powerless to recurrent wound infection and tissue *** is an urgent need to develop a new type of wound dressing with comprehensive performance to achieve multiple effects such as protecting the wound site from the external environment,absorbing wound exudate,anti-inflammatory,antibacterial,and accelerating wound healing *** wound dressings have the aforementioned characteristics,and can keep the wound in a moist environment because of the high water content,which is an ideal choice for wound *** review introduces the wound healing process and the development and performance advantages of hydrogel wound *** choice of different preparation materials gives the particularities of different hydrogel wound *** also systematically explains the main physical and chemical crosslinking methods for hydrogel ***,in-depth discussion of four typical hydrogel wound dressings including double network hydrogels,nanocomposite hydrogels,drug-loaded hydrogels and smart hydrogels fully demonstrates the feasibility of developing hydrogels as wound dressing products and their future development trends.

关键词： Hydrogels Wound dressing molecular design Crosslinked networks Biomedical applications

molecular design and Performance Studies of 4-(1,2,4-Triazole-5-yl)Furazan Derivatives as Promising Energetic Materials

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Chinese Journal of Structural Chemistry 2021年第7期40卷 942-948,841页

作者： ZENG Lian JIANG Yu-He WU Jin-Ting LI Hong-Bo ZHANG Jian-Guo School of Materials Science and Engineering Southwest University of Science and TechnologyMianyang 621010China State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China

In this paper,eight 4-(1,2,4-triazole-5-yl)furazan(TZFZ)derivatives were designed,and the molecular configurations of TZFZ compounds were optimized by using the B3LYP/6-311+G****,the detonation performance,density,impact sensitivity,heat of formation and oxygen balance have been *** results clearly and intuitively illustrate that the introduction of-NO2 and coordination oxygen plays a pivotal role in increasing the density and heat of *** summary,the properties of these compounds are better than the traditional explosives RDX and TNT,especially the density and detonation *** evaluations showed that compounds B1(P=36.73 GPa;D=8.98 km·s^(-1),ρ=1.88 g·cm^(-3))and B7(P=38.51 GPa;D=9.17 km·s-1,ρ=1.90 g·cm^(-3))could be seen as promising candidates of energetic insensitive compounds with remarkable performance.

关键词： density functional theory 4-(1,2,4-triazole-5-yl)furazan derivatives performance prediction molecular design

molecular design,synthesis and biological activities of amidines as new ketol-acid reductoisomerase inhibitors

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Chinese Chemical Letters 2008年第6期19卷 651-654页

作者： Bao Lei Wang Yong Hong Li Jian Guo Wang Yi Ma Zheng Ming Li Elemento-Organic Chemistry Institute State-Key Laboratory of Elemento-Organic Chemistry Nankai University Tianjin 300071 China

Diamidine （A） was identified in our in vitro bio-assay as a possible inhibitor of ketol-acid reductoisomerase （KARI） from the ACD database search based on the known three-dimensional crystal structure of KARI. An investigation on interaction of A on KARI active sites, led to the design and synthesis of 15 novel monoamidines. Some of those showed better biological activity than A on rice KARI （in vitro） and in greenhouse herbicidal tests （in vivo）. The structure-biological activity relationship was investigated, which provides valuable information to further study of potential KARI inhibitors.

关键词： KARl molecular design Synthesis Biological activity

molecular design and Electronic Structure Investigation of Novel Nitrogen Heteroatom 2-β-Naphthylbenzoxazoles

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Journal of Beijing Institute of Technology 2002年第3期11卷 280-284页

作者：孙京国冯玉玲姚国伟北京理工大学化工与材料学院，北京100081／／河北师范大学化学系，石家庄050091 河北师范大学化学系，石家庄050091 北京理工大学化工与材料学院，北京100081

For the aim of finding new available functional materials, a series of nitrogen heteroatom 2 β naphthylbenzoxazole molecules were designed based on the experiment and theoretical studies of 2 β naphthylbenzoxazole molecule. Geometry optimization of the 2 β naphthylbenzoxazole was carried out by using Hyperchem molecular Mechanics plus MM+. The planar molecular structure was obtained. The quantum chemistry calculating method PPP SCF CI, which is specially available to treat electron spectrum, was applied to investigate each novel designed molecules. Their electronic structures were analyzed in detail, it shows that total π electron energy decreased linearly with the number of replaced nitrogen. Single nitrogen atom located in benzoxazole ring or naphthalene ring results in contrary changes of level difference of FMO; multiple nitrogen atoms located in different molecular positions will lead to polarization of extremum in the level difference of FMO; and 5 nitrogen heteroatoms reach the culmination. Considering other electronic structure information, some favorable designed molecules were identified.

关键词： naphthylbenzoxazole molecular design MM+ PPP SCF CI electronic structure

Toward Rational and Modular molecular design in Soft Matter Engineering

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Chinese Journal of Polymer Science 2015年第6期33卷 797-797,798-814页

作者：张文彬程正迪 Key Laboratory of Polymer Chemistry & Physics of Ministry of Education Center for Soft Matter Science and EngineeringCollege of Chemistry and Molecular EngineeringPeking University Department of Polymer Science College of Polymer Science and Polymer EngineeringThe University of Akron

This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis （RFA） scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks： structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function, The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed：（1） function and structure are not fully decoupled and （2） the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.

关键词： molecular design Materials genome molecular nanoparticles Soft matter Synthon.

Binding Mechanism and molecular design of Benzimidazole/Benzothiazole Derivatives as Potent Abl T3151 Mutant Inhibitors

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Chinese Journal of Chemical Physics 2017年第4期30卷 429-442,I0001,I0002页

作者：林伟聪谭社培周盛福郑晓杰吴文娟郑康成广东药科大学药学院物理化学教研室广州510006 中山大学化学与化学工程学院广州510275

Despite the efficacy of imatinib therapy in chronic myelogenous leukemia, the development of drug-resistant Abl mutants, especially the most difficult overcoming T3151 mutant, makes the search for new Abl T3151 inhibitors a very interesting challenge in medicinal chem- istry. In this work, a multistep computational framework combining the three dimensional quantitative structure-activity relationship （3D-QSAR）, molecular docking, molecular dy- namics （MD） simulation and binding free energy calculation, was performed to explore the structural requirements for the Abl T315I activities of benzimidazole/benzothiazole derivatives and the binding mechanism between the inhibitors and Abl T315I. The established 3D-QSAR models exhibited satisfactory internal and external predictability. Docking study elucidated the comformations of compounds and the key amino acid residues at the binding pocket, which were confirmed by MD simulation. The binding free energies correlated well with the experimental activities. The MM-GBSA energy decomposition revealed that the van der Waals interaction was the major driving force for the interaction between the ligands and Abl T3151. The hydrogen bond interactions between the inhibitors and Met318 also played an important role in stablizing the binding of compounds to Abl T315I. Finally, four new compounds with rather high Abl T3151 activities were designed and presented to experimenters for reference.

关键词： Abl T315I mutant inhibitor Benzimidazole/benzothiazole derivative Three dimensional quantitative structure-activity relationship Docking study molecular dynamics simulation molecular design