Houyu Zhang

Houyu Zhang
Jilin University | JUT · State Key Laboratory of Supramolecular Structure and Materials

Doctor of Philosophy

About

104
Publications
6,173
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3,041
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Introduction
Houyu Zhang currently works at the State Key Laboratory of Supramolecular Structure and Materials, Jilin University. Houyu does research in Theoretical Chemistry, Supramolecular Chemistry and Physical Chemistry. Their most recent publication is 'Modulation of Electron-Donating Ability in D-A-A Small Molecules for Application in Organic Solar Cells'.
Additional affiliations
August 2005 - present
Jilin University
Position
  • Professor
Education
September 1997 - June 2002

Publications

Publications (104)
Article
A facile molecular design strategy for the switching between thermally activated delayed fluorescence (TADF) and hybridized local and charge transfer (HLCT) emissions has been proposed on basis of the DFT...
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Engineering the preorganization of photoactive units remains a big challenge in solid-state photochemistry research. It is of not only theoretical importance in the construction of topochemical reactions but also technological significance in the fabrication of advanced materials. Here, a cyanostilbene derivative, (Z)-2-(3,5-bis(trifluoromethyl)phe...
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Organic crystals with mechanical stimulus-response properties are being developed increasingly nowadays. However, the studies involving tensile-responsive crystals are still lacking due to the strict requirement of crystals with good flexibility. In this work, an organic crystal with the ability of elastic bending and plastic twisting upon loading...
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Janus transition-metal dichalcogenide are considered as a promising photocatalyst for solar water splitting because of its inherent internal electric field, tunable electronic and optical properties. However, the limited photocatalytic activity in the inert basal plane hinder its practical application. Here, we propose a heteroatom doping strategy...
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A novel strategy for constructing the organic core–shell structures/heterostructures (OCSHs) was developed by the surface doping of a charge transfer (CT) Py-TFP cocrystal (Py = pyrene; TFP = tetrafluoroterephthalonitrile) with the donor (D) or acceptor (A) replacement reaction. The lattice-selective doping of Pe (Pe = perylene) or TCNB (TCNB = 1,2...
Article
TADF emitters designed by modulating the diboron-derived acceptors are potentially highly efficient molecules with the full-color range emission.
Article
Flexible luminescent crystals have attracted increasing attention on account of the potential application value in optical material fields. How to design crystals with high elasticity and bright luminescence is an urgent duty that material researchers want to effectuate. Crystal engineering could achieve different crystal materials with various fun...
Article
A class of A-π-D-π-A type organic small-molecule (SM) donor materials used in heterojunction solar cell has been designed and investigated by means of quantum chemical calculations. The structural modification of the end-capped 1,3-indenedione (IND) by expanding the π-conjugation and enhancing the electron-withdrawing ability are expected to improv...
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A series of iridium complexes (1–5), which consist of two 2‐(2,4‐difluorophenyl)pyridine (dfppy)‐based primary ligands and one pyridinylphosphinate ancillary ligand, have been investigated theoretically for screening highly efficient deep‐blue light‐emitting materials. Compared with the reported dfppy‐based emitter 1, the designed iridium complexes...
Article
Poly[(9,9-dioctylfluorenyl-2,7-diyl)-alt-co-(bithiophene)] (F8T2) in thermally annealed films exhibits the red-shifted absorption spectra, which shows typical feature of the J-aggregate and is confirmed by computational simulations. By controlling the annealing temperature, the aggregate behavior is explored in details. It is found that the J-aggre...
Article
Realizing fexible and tunable emission conversion in organic solid-state luminescent materials is always fascinating. Here, we successfully achieved fexible photochemical conversion under pressure and temperature on two types of 4-methyl-2-(5-[4-dimethylaminophenyl]-1H-pyrazole-3-yl)phenol (4MPP) single crystals with distinct aggregation form and g...
Article
Four structurally similar blue phosphorecent iridium complexes with isomerized phenyltriazole (ptz) ligands, [Ir(5-phenyl-1H-1,2,4-triazole)3] (1), [Ir(3-phenyl-4H-1,2,4- triazole)3] (2), [Ir(4-phenyl-1H-1,2,3-triazole)3] (3), and [Ir(2-phenyl-2H-1,2,3-triazole)3] (4), exhibit the marked differences in their quantum efficiencies. In order to reveal...
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Manipulation of strong noncovalent interactions provides a concise and versatile strategy for constructing highly ordered supramolecular structures. By using a shape-persistent building block consisting of phenanthroline derivatives and two quadruply hydrogen-bonding AADD moieties, a type of precise helical supramolecular polymer (HSP) nanotubes ha...
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The mixed π–π packing of the donor (D) and acceptor (A) molecules is the highlighting feature of the intermolecular interactions following charge transfer (CT) issues in organic cocrystal systems. There is an inverse relationship between the D–A interplanar distance and the intermolecular CT interaction. However, the D–A C–C surface close contact (...
Article
A two-dimensional (2D) co-crystal composed of 1, 3, 5-trifluoro-2, 4, 6-triiodobenzene and 4, 4′-trimethylenedipyridine via halogen bonding (I···N) was obtained on highly-oriented pyrolytic graphite, and was characterized by scanning tunnelling microscope supplemented by the density functional theory calculation. Its special structure at the interf...
Article
A class of N-annulated perylene (NP)-based organic dyes used in dye-sensitized solar cells has been investigated by means of quantum chemical calculations. The NPs are rigidified with thiophene or benzene rings in both one-sided and two-sided on a 5- or 6-member ring manner and considered as electron donors in dyes. To gain a better understanding o...
Article
Comparative studies of a class of dithienopyrrole (DTP)-based D-A-A type small-molecule donor materials used in heterojunction solar cell have been carried out by means of quantum chemical calculations. The chemical modification of DTP group will be expected to modulate the electron-donating ability of D-A-A small molecules. To gain a better unders...
Article
We perform a systematic quantum chemical investigation to elucidate the effect of auxiliary acceptors (A') on the electronic properties of D-A'-π-A dyes used in dye sensitized solar cells. A large set of dyes (380) are considered to achieve robust conclusions. Our calculations indicate that the auxiliary acceptor modulates, as expected, the LUMO le...
Article
Supramolecular interactions play an important role in regulating the optical properties of molecular materials. Different arrangements for identical molecule afford a more straightforward insight into the contributions of supramolecular interactions. Herein, a novel gelator, BTTPA, composed of a benzene‐1,3,5‐tricarboxamide (BTA) central unit funct...
Article
Blue phosphorescent platinum complexes with phenylene-bridged pincer ligands, [Pt(dmib)Cl] [1; dmib = m-bis(methylimidazolyl)benzene], [Pt(mizb)Cl] [2; mizb = bis( N-methylimidazolium)benzene], and [Pt(dpzb)Cl] [3; dpzb = m-bis(3,5-dimethylpyrazolyl)benzene], have been investigated theoretically to rationalize the marked differences of their phosph...
Article
Piezochromic luminescence behaviours of 9, 10-distyrylanthracene (DSA) derivatives with different substituents based on their single crystal structures were investigated under hydrostatic pressure via a diamond anvil cell (DAC), compared with the anisotropic force produced from grinding. Upon grinding, three single crystals show identifiable blue-s...
Article
The recombination rates of two typical D-π-A dyes have been evaluated qualitatively by means of quantum chemical calculations. By dissecting the geometrical and electronic structures of the dyes, the function of inserted phenyl ring in inhibiting recombination is recognized as blocking back electron transfer and decreasing the HOMO distribution on...
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In this paper, nitrogen‐coordinated boroxines are exploited for the fabrication of self‐healing and recyclable polymer composites with enhanced mechanical properties. The 3D polymer networks cross‐linked with nitrogen‐coordinated boroxines are first synthesized through the trimerization of ortho‐aminomethyl‐phenylboronic acid groups at the terminal...
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The advent of electrochromic aqueous batteries represents a promising trend in the development of smart and environmentally friendly energy storage devices. However, it remains a great challenge to integrate electrochromic, flexible, and patterned features into a single battery unit through a simple operation. Herein, an entirely new class of heter...
Article
The luminescence and structural changes of 4, 4'-bipyridine in the crystal and powder forms under the effect of high pressure applied by a diamond anvil cell has been investigated through the fluorescence and Raman spectroscopies. In its single crystal structure, the 4, 4'-bipyridine molecules are paralleled arranged with the identifiable CH⋯N and...
Article
The 4-(anthracen-9-yl)-N,N-diphenylaniline (TPA-AN) material displays a wide-range emission shift along with an obvious color change ranging from blue to red under the hydrostatic pressure produced by a diamond anvil cell device. As shown by Weiqing Xu and co-workers in article number 1700647, this mechanochromism is dominated by the separation of...
Article
The fabrication of self-healing/healable materials using reversible interactions that are governed by their inherent chemical features is highly desirable because it avoids the introduction of extra groups that may present negative effects on their functions. The present study exploits the inherently featured electrostatic interactions of ion pairs...
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4-(Anthracen-9-yl)-N,N-diphenylaniline (TPA-AN) is a typical molecule belonging to a donor–acceptor system. Here, the ordered crystal and the powder of TPA-AN are used for high-pressure Raman and fluorescence experiments, and their spectroscopic features under the shearing force of grinding and the hydrostatic pressure applied by a diamond anvil ce...
Article
A class of D-π-A dyes with rigid fused π-bridges comprising electron rich and deficient segments has been investigated by means of quantum chemical calculations. To gain a better understanding of the effects of these rigid spacers on the photophysical properties and the cell performances, the geometries, electronic structures, and absorption spectr...
Article
A novel halogen bonding (XB) donor–acceptor N-benzylideneaniline 3, containing one terminal of iodo-tetrafluorobenzene and the other side of 4-dimethylaminophenyl connected by a CN bond, has been designed and synthesized. As a self-assembled halogen-bonded motif, 3 exists in two conformations and they are antiparallel to generate fishbone-like stac...
Article
Structurally simple pyrazole derivatives that exhibit excited-state intramolecular proton transfer (ESIPT) were synthesized. While these compounds displayed deep violet fluorescence in solution, in the crystalline state they showed white emission from the enol and keto forms.
Article
We report a quantitative synthetic strategy of a [1]rotaxane from a representative pseudo[1]rotaxane. The structure of the [1]rotaxane was characterized by (1)H NMR, (13)C NMR, 2D NMR, mass spectroscopy, and melting point, and its optimized geometry in CHCl3 by theoretical calculation at the B3LYP/6-31G(D) level using the PCM model matched well wit...
Article
We perform a systematic theoretical and computational investigation of phenoxazine (POZ)-based organic dyes to rationalize the marked difference in the energy conversion efficiency. The geometries, electronic structures and absorption spectra of the dyes and their adsorbed dye-TiO2 systems are carried out by means of density functional theory (DFT)...
Article
A class of D-π-A-A type small-molecule donor materials used in heterojunction solar cell have been designed and investigated by means of quantum chemical calculations. A linear D-π-A molecule containing triphenylamine (TPA), ethynylbenzene (EB) and diketopyrrolopyrrole (DPP) is end-capped with various electron acceptors to further enhance its elect...
Article
3(5)-Phenyl-1H-pyrazoles are employed in this study to develop highly efficient organic crystalline solids with deep-blue ESIPT fluorescence as well as provide novel experimental insight into the mechanism of ESIPT fluorescence and generate an intriguing fluorescence "ON/OFF" switching.
Article
Controlling the emergence of the desired polymorphic form in crystal growth is of importance for both understanding the phenomenon of polymorphism and practical applications, but remains a great challenge as well. Herein, two polymorphs of cyano substituted distyrylbenzene (CN-DSB) are obtained as the crystals grow from chlorobenzene solution (Form...
Article
In this work, 1-(4-(dimethylamino)phenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione (DPHND) was designed and synthesized to construct red emissive organic solids. Although DPHND was weakly yellow fluorescent in organic solvents, its emission intensity showed a significant enhancement when massive poor solvent was added, displaying a typical agg...
Article
In present work, the comparative studies of a series of oligothiophenes and their oxidized compounds are carried out by means of quantum chemical calculations. Taking aim at the effects of chemical oxidation of thienyl sulfur on the modulation of electronic structures and charge transport properties of oligothiophenes, the geometrical structures, m...
Article
The nature and strength of intermolecular Se ⋯N interaction between selenium-containing compounds HSeX (X = CH3, NH2, CF3, OCH3, CN, OH, NO2, Cl, F), and NH3 have been investigated at the MP2/aug-cc-pVDZ level. The Se ⋯N interaction is found to be dependent on the substituent groups, which greatly affect the positive electrostatic potential of Se a...
Article
During the past decade, luminescent mechanochromism has received much attention. Despite of the garnered attention, only a few studies have reported the effect of internal molecular structure change on the performance of mechanochromic fluorescence. Here, we chose tetra(4-methoxyphenyl)ethylene (TMOE) as a model molecule to study the correlation be...
Article
A series of highly efficient deep red to near-infrared (NIR) emissive organic crystals 1–3 based on the structurally simple 2′-hydroxychalcone derivatives were synthesized through a simple one-step condensation reaction. Crystal 1 displays the highest quantum yield (Φf) of 0.32 among the reported organic single crystals with an emission maximum (λe...
Article
A series of highly efficient deep red to near-infrared (NIR) emissive organic crystals 1-3 based on the structurally simple 2'-hydroxychalcone derivatives were synthesized through a simple one-step condensation reaction. Crystal 1 displays the highest quantum yield (Φf ) of 0.32 among the reported organic single crystals with an emission maximum (λ...
Article
The electronic structures and charge transport properties of a series of dimers of dithienothiophenes are investigated by means of quantum chemical calculations. To gain a better understanding of the effects of the structural symmetry and linking mode on dimers, the geometrical structures, molecular reorganization energies upon getting or losing el...
Article
The orange emissive powders of a boron-containing compound generate red, green, and blue luminescence after compressing, heating, and volatile acid fuming, respectively. Thus, stimulus-induced emissions have been facilely realized based on one organic π-conjugated material for the first time, to the best of our knowledge.
Article
Two novel four-coordinate boron-containing emitters 1 and 2 with deep-blue emissions were synthesized by refluxing a 2-(2-hydroxyphenyl)benzimidazole ligand with triphenylborane or bromodibenzoborole. The boron chelation produced a new π-conjugated skeleton, which rendered the synthesized boron materials with intense fluorescence, good thermal stab...
Article
Computational studies have been carried out to investigate the origin and magnitude of chemically and biologically important S∙∙∙O and S∙∙∙π interactions at the MP2/aug-cc-pVDZ level. All the model complexes involving S∙∙∙O and S∙∙∙π interactions exhibit the similar structures in which the O atom or π-system approaches the S atom from the backside...
Article
The charge transport property of two triisopropylsilylethynyl anthracene (TIPSAnt) derivatives TIPSAntBt and TIPSAntNa (bithiophene and naphthalene are introduced at the 2, 6-positions of the TIPSAnt core) were explored through quantum chemical method. To gain a better understanding of the substituent effect on the charge transport property, the re...
Article
Charge-transfer complexes of iodoform paired with 1,4-dioxane (C4H8O2), 1,4-dithiane (C4H8S2), and 1,4-diselenane (C4H8Se2) were investigated based on MP2 and DFT calculations. These complexes show highly directional interaction structurally in which the closest contact is along the extension of the covalent bond C-I in iodoform pointing to the lon...
Article
We report on the synthesis and characterization of two bis-cyclometalated iridium(III) complexes with 2-phenyl-2H-[1,2,3]triazole as a new type of cyclometalating ligand. The photophysical and electrochemical properties of the two complexes were investigated experimentally as well as theoretically by using density functional theory. The properties...
Article
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A class of beryllium complexes has been synthesized. These complexes display crystalline-enhanced emissions (CEE) and exhibit morphology-dependent dark and bright red/NIR fluorescence. They show bright red/NIR emissions in the crystalline form (em: 635–700 nm; Φf: 0.27–0.40) and faint emissions in amorphous state. Their emissions can be smoothly s...
Article
The 14-π cross-linked annulene dicyclopenta[a,e]pentalene (dcpp) is suggested for the first time to function as a sandwich ligand. According to density functional theory (DFT) calculations, upon being sandwiched between two dcpp ligands, the tetravanadium chain, without the support of auxiliary ligands, has two unpaired electrons and has a tendency...
Article
Here we report a bis(2′-hydroxychalcone)beryllium complex Be(HC)2 that displays yellow fluorescence (λem = 557 nm; Φf = 0.10) in solution. Notably, the solution of this complex produces a non-emissive amorphous thin film (ACQ effect; fluorescent “OFF” state) but brightly emissive crystalline powders (AEE-active; fluorescent “ON” state) with deep re...
Article
Delocalized excitons in elementary linear J aggregates of two-level molecules absorb a photon into the low-energy edge of an exciton band. Absorption of a second photon is blue-shifted as the lowest energy state is occupied. This setup of states leads to a double-peak feature in a set of two dimensional photon echo spectra for excitonic bands. The...
Article
A systematic density functional study was performed on the structures and bonding features in a homologous metal–metal (M–M) host–guest series M2@C50X10 (M = Zn, Cd, Hg; X = CH, N, B). Calculations indicated that D5d conformers are energy minima for Zn2@C50X10 (X = CH, N) and Cd2@C50X10 (X = CH, N, B), whereas Zn2@C50B10 has no imaginary frequency...
Article
The electronic structure and charge transport property of 9,10-distyrylanthracene (DSA) and its derivatives with high solid-state luminescent efficiency were investigated by using density functional theory (DFT). The impact of substituents on the optimized structure, reorganization energy, ionization potential (IP) and electronic affinity (EA), fro...
Article
The electronic and charge transport properties of peri-xanthenoxanthene (PXX) and its phenyl-substitued derivative (Ph-PXX) are explored via quantum chemical calculations. To gain a better understanding of the physical properties of PXX, a comparative study is performed for its analogue, that is, anthanthrene. By employing Marcus electron transfer...
Article
Full-text available
Ultra-long tubular crystals (length up to 10 mm and diameter of 70 μm) of a small organic functional molecule, 1,4-bis(2-cyano-2-phenylethenyl)benzene (BCPEB), are successfully prepared through a physical vapor transport (PVT) method. On the basis of crystal structural analysis and density functional theory calculations, we show that the formation...
Article
We focus on the published results of the interfaces between depositing metals and insulating and semiconducting polymers, and the interfaces between polymer films and metals. They indicated that when metal was deposited on polymer films, diffusion action occurred at the polymer surface and new interfacial states were formed during the process of de...
Article
The absorption and emission spectra of one-dimensional linear aggregates and two-dimensional herringbone aggregates were investigated via Frenkel exciton model. The introduction of the exciton delocalization length bridges a link between spectral lineshape fuctions of molecular aggregates and single molecule. The results show that the spectra of mo...
Article
The electronic and charge transport properties of a series of methylchalcogeno-substituted acene derivatives are investigated via quantum chemical calculations. To gain a better understanding of the role of methylchalcogeno substitution, the results for bis(methylchalcogeno)anthracene and bis(methylthio)pentacene are compared with those for their p...
Article
The charge carrier transporting ability in the polymorphism of tris(8-hydroxyquinolinato)aluminum(III) (Alq(3)) has been studied using density functional theory (DFT) and Marcus charge transport theory. α- and β-Alq(3) composed of mer-Alq(3) molecules have stronger electron-transporting property (n-type materials) compared with their hole-transport...
Article
The π–π stacking interactions play an important role in molecular assemblies of quinacridone derivatives (QAs). In our previous work (Sun et al., J Phys Chem A 2008, 112, 11382), we have shown that quinacridone derivatives can be self-associated as dimers in solution by means of NMR study. Herein, we perform theoretical studies on the molecular int...
Article
Full-text available
We synthesized a tetra-functional fluorescence probe based on dansyl and peptide motif, dansyl-Gly-Trp (DGT, 1), that efficiently bound several metal ions and showed distinguishing optical properties. The probe 1 could respond to Hg(2+) with enhanced and blue-shifted fluorescence emission but to Cu(2+) with obvious fluorescence quenching. In additi...
Article
We propose an efficient construction of the hierarchical equations of motion formalism of quantum dissipation on the basis of the Padé spectrum decomposition of the Bose function and the multiple brownian oscillators decomposition of the environment spectral density. The related hierarchical Liouville space algebra for quantum dissipative mechanics...
Article
The molecular geometries, electronic structures, reorganization energies, and charge transfer integrals of three anthracene derivatives {2,6-bis[2-(4-pentylphenyl)vinyl]anthracene, DPPVAnt; 2,6-bis-thiophene anthracene, DTAnt; 2,6-bis[2-hexylthiophene]anthracene, DHTAnt} were investigated by density functional theory at the B3LYP/6-31G(d) level. Th...
Article
The tris(1-phenylpyrazolato,N,C2′)iridium(III) Ir(ppz)3, (fac-Ir(ppz)3, 1; mer-Ir(ppz)3, 2) and iridium(III)bis(1-phenylpyrazolato,N,C2′) (2,2,6,6-tetramethyl-3,5-heptane-dionato-O,O) ppz2Ir(dpm) (C-cis,N-trans-ppz2Ir(dpm), 3; C-cis,N-cis-ppz2Ir(dpm), 4) have been investigated theoretically to explore their electronic structures, spectroscopic and...
Article
The tris(1-phenylpyrazolato,N,C2′)iridium(III) Ir(ppz)3, (fac-Ir(ppz)3, 1; mer-Ir(ppz)3, 2) and iridium(III)bis(1-phenylpyrazolato,N,C2′) (2,2,6,6-tetramethyl-3,5-heptane-dionato-O,O) ppz2Ir(dpm) (C-cis,N-trans-ppz2Ir(dpm), 3; C-cis,N-cis-ppz2Ir(dpm), 4) have been investigated theoretically to explore their electr