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Highly Efficient Random Terpolymers for Photovoltaic Applications with Enhanced Absorption and Molecular Aggregation 被引量:4
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作者 Xiao-peng Xu Guang-jun Zhang +3 位作者 Yun-zhe Zhao 刘江 Ying Li 彭强 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2017年第2期249-260,共12页
A series of copolymers, based on benzo[1,2-b:4,5-b']dithiophene (BDT) as the electron donor and 2,1,3- benzothiadiazole (BT)/diketopyrrolo[3,4-c]pyrrole (DPP) as the electron acceptors, were synthesized for hi... A series of copolymers, based on benzo[1,2-b:4,5-b']dithiophene (BDT) as the electron donor and 2,1,3- benzothiadiazole (BT)/diketopyrrolo[3,4-c]pyrrole (DPP) as the electron acceptors, were synthesized for highly efficient polymer solar cells. By changing the BT/DPP ratio in the conjugated backbone, the absorption, energy levels, molecular aggregation and carrier mobility could be finely tuned. With increased DPP content, the absorption range was extended to the longer wavelength region with narrower bandgaps. The highest occupied molecular orbital (HOMO) levels were also raised up and the molecular aggregation was enhanced. The balance of these factors would afford a remarkable device performance enhancement. Polymer P3 with BT:DPP = 0.7:0.3 (molar ratio) exhibited the highest power conversion efficiency (PCE) of 9.01%, with open circuit voltage (Voc) = 0.73 V, short current density (Jsc) = 18.45 mA.cm-2, and fill factor (FF) - 66.9%. The PCE value was improved by 48.7% compared to P1 and by 117.6% compared to P7, respectively, indicating a great potential in photovoltaic application. 展开更多
关键词 Polymer solar cells TERPOLYMERS Complementary absorption molecular aggregation
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Influence of thermal annealing-induced molecular aggregation on film properties and photovoltaic performance of bulk heterojunction solar cells based on a squaraine dye 被引量:1
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作者 Pengpeng ZHANG Zhitian LING +1 位作者 Guo CHEN Bin WEI 《Frontiers of Materials Science》 SCIE CSCD 2018年第2期139-146,共8页
Squaraine (SQ) dyes have been considered as efficient photoactive materials for organic solar cells. In this work, we purposely controlled the molecular aggregation of an SQ dye, 2,4-bis[4-(N,N-dibutylamino)-2-dih... Squaraine (SQ) dyes have been considered as efficient photoactive materials for organic solar cells. In this work, we purposely controlled the molecular aggregation of an SQ dye, 2,4-bis[4-(N,N-dibutylamino)-2-dihydroxyphenyl] SQ (DBSQ- (OH)2) in the DBSQ(OH)2:[6,6]-phenyl-Cel-butyric acid methyl ester (PCBM) blend film by using the thermal annealing method, to study the influence of the molecular aggregation on film properties as well as the photovoltaic performance of DBSQ(OH)2:PCBM-based bulk heterojunction (BHJ) solar cells. Our results demonstrate that thermal annealing may change the aggregation behavior of DBSQ(OH)2 in the DBSQ(OH)2:PCBM film, and thus significantly influence the surface morphology, optical and electrical properties of the blend film, as well as the photovoltaic performance of DBSQ(OH)2:PCBM BHJ cells. 展开更多
关键词 organic solar cells squaraine dye molecular aggregation film properties power conversion efficiency
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“Component flow”conditions and its effects on enhancing production of continental medium-to-high maturity shale oil
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作者 ZHAO Wenzhi BIAN Congsheng +8 位作者 LI Yongxin LIU Wei QIN Bing PU Xiugang JIANG Jianlin LIU Shiju GUAN Ming DONG Jin SHEN Yutan 《Petroleum Exploration and Development》 SCIE 2024年第4期826-838,共13页
Based on the production curves,changes in hydrocarbon composition and quantities over time,and production systems from key trial production wells in lacustrine shale oil areas in China,fine fraction cutting experiment... Based on the production curves,changes in hydrocarbon composition and quantities over time,and production systems from key trial production wells in lacustrine shale oil areas in China,fine fraction cutting experiments and molecular dynamics numerical simulations were conducted to investigate the effects of changes in shale oil composition on macroscopic fluidity.The concept of“component flow”for shale oil was proposed,and the formation mechanism and conditions of component flow were discussed.The research reveals findings in four aspects.First,a miscible state of light,medium and heavy hydrocarbons form within micropores/nanopores of underground shale according to similarity and intermiscibility principles,which make components with poor fluidity suspended as molecular aggregates in light and medium hydrocarbon solvents,such as heavy hydrocarbons,thereby decreasing shale oil viscosity and enhancing fluidity and outflows.Second,small-molecule aromatic hydrocarbons act as carriers for component flow,and the higher the content of gaseous and light hydrocarbons,the more conducive it is to inhibit the formation of larger aggregates of heavy components such as resin and asphalt,thus increasing their plastic deformation ability and bringing about better component flow efficiency.Third,higher formation temperatures reduce the viscosity of heavy hydrocarbon components,such as wax,thereby improving their fluidity.Fourth,preservation conditions,formation energy,and production system play important roles in controlling the content of light hydrocarbon components,outflow rate,and forming stable“component flow”,which are crucial factors for the optimal compatibility and maximum flow rate of multi-component hydrocarbons in shale oil.The component flow of underground shale oil is significant for improving single-well production and the cumulative ultimate recovery of shale oil. 展开更多
关键词 continental facies pure shale type shale oil medium-to-high maturity shale oil micro-nanopores multi-component hydrocarbons component flow similarity and intermiscibility molecular aggregate
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Control of Phase Separation and Crystallization for High-Efficiency and Mechanically Deformable Organic Solar Cells
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作者 Zicheng Ding Yi Zhang +4 位作者 Yueling Su Yin Wu Yanchun Han Kui Zhao Shengzhong(Frank)Liu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2023年第5期389-397,共9页
Stretchable organic solar cells(OSCs)have great potential as power sources for the next-generation wearable electronics.Although blending rigid photovoltaic components with soft insulating materials can easily endow t... Stretchable organic solar cells(OSCs)have great potential as power sources for the next-generation wearable electronics.Although blending rigid photovoltaic components with soft insulating materials can easily endow the mechanical ductility of active layers,the photovoltaic efficiencies usually drops in the resulting OSCs.Herein,a high photovoltaic efficiency of 15.03%and a large crack-onset strain of 15.70%is simultaneously achieved based on a ternary blend consisting of polymer donor poly[(2,6-(4,8-bis(5-(2-ethylhexyl-3-fluoro)thiophen-2-yl)-benzo[1,2-b:4,5-b']dithiophene))-alt-(5,5-(1',3'-di-2-thienyl-5',7'-bis(2-ethylhexyl)benzo[1',2'-c:4',5'-c']dithiophene-4,8-dione))](PM6),non-fullerene accepter 2,2'-((2Z,2'Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2",3":4',5']thieno[2',3':4,5]pyrrolo[3,2-g]thieno[2',3':4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(5,6-difluoro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile(Y6),and soft elastomer polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene(SEBS)through the control of phase separation and crystallization.By employing a high-boiling point solvent additive 1-chloronaphthalene(CN)with different solubilities for PM6 and Y6,the aggregation dynamics of PM6 and Y6 as well as the film solidification process are dramatically altered,allowing for the different molecular rearrangement and liquid-liquid phase separation evolution.Consequently,the ternary film with optimal CN content presents decreased SEBS domains and moderately improved molecular ordering of PM6 and Y6,enabling effective mechanical deformation and charge generation/transport.The revealed corrections between the film-formation process,film microstructure,and photovoltaic/mechanical characteristics in the ternary blend provide deep understanding of the morphology control toward high-performance stretchable OSCs. 展开更多
关键词 film microstructure mechanical deformation molecular aggregation dynamics photovoltaic performance stretchable organic solar cells
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Comparative studies on molecular induced aggregation of hepta-imidazoliumyl-β-cyclodextrin towards anionic surfactants 被引量:5
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作者 Di Zhao Yong Chen Yu Liu 《Chinese Chemical Letters》 SCIE CAS CSCD 2015年第7期829-833,共5页
A β cyclodextrin derivative bearing seven cationic arms and its singly charged analogue, i.e., per-6- deoxy-f-(1-methylimidazol-3-ium-3-yl)-β-cyclodextrin (3) and mono-fi-deoxy-6-(1-methylimidazol- 3-ium-3-yl)... A β cyclodextrin derivative bearing seven cationic arms and its singly charged analogue, i.e., per-6- deoxy-f-(1-methylimidazol-3-ium-3-yl)-β-cyclodextrin (3) and mono-fi-deoxy-6-(1-methylimidazol- 3-ium-3-yl)-β-cyclodextrin (4) were synthesized and fully characterized. Their induced aggregation behaviours towards two anionic surfactant, that is, sodium dodecyl sulfonate (SDS) and dioctyl sodium sulfosuccinate (Aerosol OT, AOT), were investigated by UV-vis, NMR, Zeta-potential, dynamic light scattering (DLS), and transmission electron microscopy. The results revealed that host 3 can induce the molecular aggregation of anionic surfactant at concentration far lower than its original CAC, leading to the larger diameter, the narrower size distribution and the higher thermal stability of the induced aggregate towards the anionic surfactant possessing more hydrophobic tails. 展开更多
关键词 Cyclodextrin Surfactant molecular assembly Induced aggregation
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Poly(3-hexylthio) thiophene Field-effect Transistor Device Performance: Impact of the Content of Hexylthio Side Chain on Backbone
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作者 Hao-Yu Liu Lian-He Han +3 位作者 Ling-Wei Kong Li-Ping Zhu Xiao-Lan Qiao Mei-Fang Zhu 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2024年第1期14-23,I0005,共11页
Regioregular poly(3-hexylthio)thiopene(P3HTT) has emerged tremendous potential in organic electronic applications due to the strong noncovalent interactions from the sulfur atom linked to thiophene. However, P3HTT gen... Regioregular poly(3-hexylthio)thiopene(P3HTT) has emerged tremendous potential in organic electronic applications due to the strong noncovalent interactions from the sulfur atom linked to thiophene. However, P3HTT generally exhibits low charge mobility mostly due to poor solution processability attributed to dense arrangement of hexylthio side chain in polymer, which led to strong noncovalent interactions among sulfur atoms. To balance the nonvalent interaction and aggregation for P3HTT, herein, we systematically study the effect of hexylthio side chain content in polymer backbone on the structure and properties. A series of regioregular P3HTT-based homopolymers(P3HTT, P3HTT-50,P3HTT-33 and P3HTT-25) were prepared via Kumada catalyst transfer polycondensation method from a set of mono-, bi-, ter-and quarterthiophenes containing different contents of hexylthio side chain. The DFT calculation shows the planarity of polymers backbone could be improved through reducing the density of hexylthio side chain in polymer mainchain. And significant changes in their crystallinity, aggregation and optical properties were observed with the content of hexylthio side chain reducing. The P3HTT-33 displayed the highest field-effect transistor hole mobility of 2.83×10^(-2) cm^(2)·V^(-1)·s^(-1) resulting from a balance between the crystallinity and planarity. This study demonstrates modulating the content of hexylthio side chain in P3HTT is an effective strategy to optimize the opto-electronic properties of polymer obtaining excellent semiconductor device performance. 展开更多
关键词 Conjugated polymer POLYTHIOPHENE Noncovalent interaction molecular aggregation Organic field-effect transistor
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Theoretical study of the low-lying electronic excited states for molecular aggregates 被引量:2
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作者 SHUAI ZhiGang LIU WenJian +2 位作者 LIANG WanZhen SHI Qiang CHEN Hui 《Science China Chemistry》 SCIE EI CAS 2013年第9期1258-1262,共5页
We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on ... We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on theoretical investigation of the electronic structures and dynamic processes upon photo-and electric-excitation for molecules and aggregates. We aim to develop reliable methodology to predict the optoelectronic properties of molecular materials related to the electronic excitations and to apply in the experiments. We identify two essential scientific challenges: (i) nature of intramolecular and intermolecular electronic excited states; (ii) theoretical description of the dynamic processes of the coupled motion of electronic excitations and nucleus. We propose the following four subjects of research: (i) linear scaling time-dependent density-functional theory and its application to open shell system; (ii) computational method development of electronic excited state for molecular aggregates; (iii) theoretical investigation of the time evolution of the excited state dynamics; (iv) methods to predict the optoelectronic properties starting from electronic excited state investigation for organic materials and experimental verifications. 展开更多
关键词 linear scaling TDDFT relativistic TDDFT excited-state dynamics theory molecular aggregates opto-electronic properties for organic materials charge mobility and exciton diffusion
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Theory and algorithms for the excited states of large molecules and molecular aggregates 被引量:2
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作者 LIANG WanZhen WU Wei State 《Science China Chemistry》 SCIE EI CAS 2013年第9期1267-1270,共4页
This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodolo... This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on the time-dependent density functional theory (TDDFT) and valence bond (VB) theory, and is expected to be computationally effective and accurate as well. Research works on the following related subjects will be performed: (1) The analytical energy-derivative approaches for electronically excited state within TDDFT will be developed to reduce bypass the computational costs in the calculation of molecular excited-state properties. (2) The ab initio methods for electronically excited state based on VB theory and hybrid TDDFT-VB method will be developed to overcome the limitations of current TDDFT in simulating photophysics and photochemistry. (3) For larger aggregates, neither ab initio methods nor TDDFT is applicable. We intend to build the effective model Hamiltonian by developing novel theoretical and computational methods to calculate the involved microscopic physical parameters from the first-principles methods. The constructed effective Hamiltonian is then used to describe the excitonic states and excitonic dynamics of the natural or artificial photosynthesized systems, organic or inorganic photovoltaic cell. (4) The condensed phase environment is taken into account by combining the developed theories and algorithms based on TDDFT and VB with the polarizable continuum solvent models (PCM), molecular mechanism (MM), classical electrodynamics (ED) or molecular dynamics (MD) theory. (5) Highly efficient software packages will be designed and developed. 展开更多
关键词 molecular aggregates excited state effective model Hamiltonian time-dependent density functional theory (TDDFT) valence bond (VB) theory multiscale models
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Intermolecular charge-transfer aggregates enable high-efficiency near-infrared emissions by nonadiabatic coupling suppression 被引量:1
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作者 Jie Xue Jingyi Xu +5 位作者 Jiajun Ren Qingxin Liang Qi Ou Rui Wang Zhigang Shuai Juan Qiao 《Science China Chemistry》 SCIE EI CSCD 2021年第10期1786-1795,共10页
Pursuing purely organic materials with high-efficiency near-infrared(NIR) emissions is fundamentally limited by the large nonradiative decay rates(k_(nr)) governed by the energy gap law. To date, reported endeavors to... Pursuing purely organic materials with high-efficiency near-infrared(NIR) emissions is fundamentally limited by the large nonradiative decay rates(k_(nr)) governed by the energy gap law. To date, reported endeavors to decelerate k_(nr) are mainly focused on reducing the electron-vibration coupling with the electronic nonadiabatic coupling assumed as a constant. Here, we demonstrated a feasible and innovative strategy by employing intermolecular charge-transfer(CT) aggregates(CTA) to realize high-efficiency NIR emissions via nonadiabatic coupling suppression. The formation of CTA engenders intermolecular CT in the excited states;thereby, not only reducing the electronic nonadiabatic coupling and contributing to small k_(nr) for high-efficiency NIR photoluminescence, but also stabilizing excited-state energies and achieving thermally activated delayed fluorescence for highefficiency NIR electroluminescence. This work provides new insights into aggregates and opens a new avenue for organic materials to overcome the energy gap law and achieve high-efficiency NIR emissions. 展开更多
关键词 nonadiabatic coupling intermolecular charge-transfer molecular aggregates organic light-emitting diodes thermally activated delayed fluorescence
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Theoretical methods for excited state dynamics of molecules and molecular aggregates 被引量:1
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作者 SHI Qiang CHEN Hui 《Science China Chemistry》 SCIE EI CAS 2013年第9期1271-1276,共6页
This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Pr... This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates. 展开更多
关键词 excited state dynamics molecular aggregates effective Hamiltonian models mixed quantum-classical dynamics
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Controlling molecular weight of naphthalenediimide-based polymer acceptor P(NDI2OD-T2)for high performance all-polymer solar cells
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作者 Yu Lei Jianxia Sun +3 位作者 Jianyu Yuan Jinan Gu Guanqun Ding Wanli Ma 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2017年第5期411-417,共7页
A widely-used naphthalenediimide (NDI) based electron acceptor P(NDI2OD-T2) with different number- average molecular weight (Mn) of 38 (N2200L), 56 (N2200M), 102 (N2200H) kDa were successfully prepared. Th... A widely-used naphthalenediimide (NDI) based electron acceptor P(NDI2OD-T2) with different number- average molecular weight (Mn) of 38 (N2200L), 56 (N2200M), 102 (N2200H) kDa were successfully prepared. The effect of molecular-weight on the performance of all-polymer solar cells based on Poly(5-(5-(4,8- bis( 5-decylthiophen-2-yl )-6-methylbenzo[1,2-b: 4,5-b']dithophen-2-yl )thiophen-2-yl )-6,7-difluoro-8- (5-methylthiophen-2-yl)-2,S-bis(3-(octyloxy)phenyl)quinoxaline) (P2F-DE):N2200 was systematically investigated. The results reveal that N2200 with increased M. show enhanced intermolecular interac- tions, resulting in improved light absorption and electron mobility. However, the strong aggregation trend of N2200H can cause unfavorable morphology for exciton dissociation and carrier transport. The blend film using N2200 with moderate M. actually develops more ideal phase segregation for efficient charge separation and transport, leading to balanced electron/hole mobility and less carrier recombi- nation. Consequently, all-polymer solar cells employing P2F-DE as the electron donor and N2200M as the electron acceptor show the highest efficiency of 4.81%, outperforming those using N2200L (3,07~;) and N2200H (S,92%). Thus, the Mn of the polymer acceptor plays an important role in all-polymer solar ceils, which allows it to be an effective parameter for the adjustment of the device morphology and efficiency. 展开更多
关键词 All-polymer solar cells Polymer acceptor molecular weight aggregation Blend morphology
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Recent trends in molecular aggregates:An exploration of biomedicine
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作者 Jeongyun Heo Dhiraj P.Murale +5 位作者 Hey Young Yoon V.Arun Sangkee Choi Eunha Kim Jun-Seok Lee Sehoon Kim 《Aggregate》 2022年第2期72-106,共35页
Molecular aggregates are receiving tremendous attention,demonstrating immense potential for biomedical applications in vitro and in vivo.For instance,the molecular aggregates of conventional fluorophores influence the... Molecular aggregates are receiving tremendous attention,demonstrating immense potential for biomedical applications in vitro and in vivo.For instance,the molecular aggregates of conventional fluorophores influence the electronic excitation states of the aggregates,causing characteristic photophysical property changes.A fundamental understanding of this classical relationship between molecular aggregate structures and photophysics has allowed for innovative biological applications.The chemical characteristics of drug molecules generally trigger the formation of colloidal aggregates,and this is considered detrimental to the drug discovery process.Furthermore,nano-sized supramolecular aggregates have been used in biomedical imaging and therapy owing to their optimal properties for in vivo utility,including enhanced cell permeability,passive tumor targeting,and convenient surface engineering.Herein,we provide an overview of the recent trends in molecular aggregates for biomedical applications.The changes in photophysical properties of conventional fluorophores and their biological applications are discussed,followed by the effects of conventional drug molecule-aggregates on drug discovery and therapeutics development.Recent trends in the investigation of biologically important analytes with aggregation-induced emission are discussed for conventional and unconventional fluorophores.Lastly,we discuss nano-sized supramolecular aggregates used in imaging and therapeutic purposes,with a focus on in vivo utilization. 展开更多
关键词 aggregation-induced emission molecular aggregate NANOMEDICINE
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Theoretical studies on the structural change in the N-protonated tetraphenylporphyrin 被引量:2
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作者 马思渝 岳亲姣 李宗和 《Science China Chemistry》 SCIE EI CAS 2000年第3期253-260,共8页
The geometries of tetraphenylporphyrin which is a kind of important porphyrin derivatives, and its N-protonated diacid are calculated with AM1 MO method under symmetry restriction. The configurational changes and thei... The geometries of tetraphenylporphyrin which is a kind of important porphyrin derivatives, and its N-protonated diacid are calculated with AM1 MO method under symmetry restriction. The configurational changes and their effects on molecular aggregation are discussed by means of structure analysis, charge population analysis and frontier orbital analysis. 展开更多
关键词 TETRAPHENYLPORPHYRIN N-protonated diacid configurational change AM1 MO calculation molecular aggregation
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The Potential Function for Double Square-Well Model and Its Application to Calculation of the Second Virial Coefficient
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作者 TongJingshan GaoGuanghua 《Journal of Thermal Science》 SCIE EI CAS CSCD 1993年第3期165-169,共5页
In the present paper,the mechanism of molecular aggregation and the character of potential function for square-well model have been investigated with the principle of molecular thermodynamics,leading to the potential ... In the present paper,the mechanism of molecular aggregation and the character of potential function for square-well model have been investigated with the principle of molecular thermodynamics,leading to the potential function for double square-well(DSW) model,In addition,the equation of second virial coefficient for DSW model is derived from the statistical mechanics method.The above equation obtained has been verified by tests and the test results are excellent.It is concluded that this equation can well represent the behaviour of fluid molecules. 展开更多
关键词 potential function molecular aggregation second virial coefficient
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Spectroscopic identification towards tunable mesoscale aggregates of zinc tetraphenylporphyrin for materials 被引量:2
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作者 Pan An Longtian Kang +2 位作者 Zhen Tang Peifeng Su Zhixun Luo 《Chinese Chemical Letters》 SCIE CAS CSCD 2018年第3期361-365,共5页
We present a study of spectroscopic identification towards the molecular aggregates of zinc tetraphenylporphyrin (ZnTPP) illustrating how the energy states and intermolecular interactions determine the tunable prope... We present a study of spectroscopic identification towards the molecular aggregates of zinc tetraphenylporphyrin (ZnTPP) illustrating how the energy states and intermolecular interactions determine the tunable properties of functional materials in condensation processes. Distinguishable fingerprints of ZnTPP nanorods and nanosheets are addressed utilizing X-ray diffraction (XRD), Raman and UV-vis absorption spectroscopies. Although these ZnTPPs are assigned to J-aggregation at different extent, the spectral analysis reveals a significant role of the intermolecular interactions associated with varying mesoscale architectures. Energy decomposition analysis (EDA) revealed that the varied ZnTPP aggregates are stabilized by altered dispersion interactions due to the dominant ~r...zr stacking between the monomers. 展开更多
关键词 ZnTPP molecular aggregates Intermolecular interactions Ramanspectroscopy XRD
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