新型蒽衍生物蓝光材料的合成及光电性能研究

通过引入具有电子传输性能的噁二唑衍生物支链,采用Suzuki偶联反应,设计并合成了一种新型的蒽衍生物蓝光材料,同时研究了它的光学性能、热学性能、电化学性能以及成膜性。研究结果表明,该化合物在四氢呋喃溶液中发射蓝色荧光,最大发射波长为433 nm,其荧光量子效率为0.94,是9,10-二(β-萘基)蒽(ADN)的1.17倍。该化合物薄膜经过100℃高温烘烤3 h,依然保持连续、均一、平整的无定型结构,是制备长寿命、高效率OLED的很有潜力的材料。     

新型蓝光材料9,9'-联蒽衍生物的合成及其光电性能

通过引入不同的取代基,采用Suzuki偶联反应,合成了一系列9,9'-联蒽衍生物新型蓝光材料,并研究了它们的紫外-可见吸收、荧光发射、荧光量子效率和电化学等性能.研究结果表明,这些化合物在二氯甲烷中均发射蓝色荧光,与9,9'-联蒽相比,其荧光发射峰均红移了7 nm,达到453 nm,是典型的蓝色荧光,同时也具有较高的荧...     

两种新型芴衍生物的合成、晶体结构及光谱性能

合成了两种新型芴衍生物:2,7-二（3,5-二（三氟甲基）苯基）-9,9-二乙基芴（1）和2,7-二（4-氟苯基）-9,9-二乙基芴（2）。通过元素分析、红外光谱（IR）、核磁共振氢谱（¹H NMR）以及单晶X射线衍射对其结构进行了表征。化合物1属于单斜晶系,P2₁/c空间群;化合物2属于三斜晶系,P-1空间群。通过紫外-可见吸收和荧光光谱研究了化合物的发光性能。结果表明:在CH₂Cl₂溶液和固态薄膜中,化合物1、2在350～400 nm波段有吸收峰,归属于π-π^*电荷跃迁;化合物1、2的光学带隙E_g分别为3.31 eV和3.30 eV,并且均有强烈的蓝色荧光发射现象（激发波长为330 nm）,在二氯甲烷中的荧光量子效率分别为0.62和0.61,固态荧光寿命分别为6.39 ns和9.00 ns。     

二苯乙烯衍生物的制备及结构-光学性能关系的研究

有机共轭材料由于在电子、非线性光学和发光领域具有广泛应用,引起人们广泛兴趣。苯乙烯衍生物是一类重要的有机共轭化合物。文章采用相转移Wittig反应和钯催化Heck反应合成了三种不同取代基二苯乙烯衍生物。研究了分子结构与电子吸收光谱和材料发光性能关系。同没有取代基的化合物3a相比(电子最大吸收峰波长358 nm),化合物3c中CH₃取代导致电子吸收光谱轻微红移到356 nm,硝基取代的化合物3b呈现出更大的吸收光谱红移现象,电子吸收最大峰红移到388 nm。同时发现：CH₃取代的化合物3c产生荧光发射峰在414 nm,同没有取代基的化合物3a相比,荧光发射强度明显增强;相反具有吸电子NO₂取代基的化合物3b荧光发射峰位于525 nm, 荧光发射强度明显减弱。可见二苯乙烯分子中取代基结构对分子光学性能产生重要影响。这为发光材料的分子设计提供新的思路。     

2,7-二(3-(氰基)苯基)-9,9-二乙基芴的合成、晶体结构及光学性质(英文)

合成了一种新型的芴类衍生物2,7-二(3-(氰基)苯基)-9,9-二乙基芴。通过元素分析、红外(IR)、核磁共振(1H NMR)以及X射线单晶衍射对其组成和结构进行了表征。结果表明该化合物属于正交晶系,P空间群,晶胞参数:a=1.380 0(3)nm,b=2.230 6(4)nm,c=0.726 33(15)nm,α=β=γ=90°,V=2.235 8(8)nm3,Z=4,F(000)=896,μ=0.073 mm-1,S=1.013,R=0.046 9,wR=0.104 2。同时,我们对该化合物的紫外-可见吸收光谱和荧光光谱做了研究。在室温下,当激发光波长为330 nm时,该化合物的固态薄膜发射强烈的蓝色荧光,其发射波长为408 nm。此芴类衍生物在CH2Cl2溶液中的荧光量子效率为0.64,在固态薄膜中的斯托克斯位移为56 nm。该化合物有望成为一种优良的蓝色发光材料。     

两种蒽衍生物类深蓝光材料的合成与发光性能

利用Suzuki偶合反应合成了两种新的蒽衍生物9,10-二(2-联苯基)蒽(BBPA)和9,10-二[2-(α-萘基)苯基]蒽(BNPA),化合物结构通过核磁、质谱及元素分析进行了表征。量子化学计算结果显示,这两种化合物都具有非共面的分子结构,光物理性能主要决定于分子中的蒽结构单元。这两种化合物在二氯甲烷溶液中均可发射高效率的蓝光。BBPA在固态薄膜状态下的发射光谱相对其二氯甲烷溶液的发射光谱明显变宽,而BNPA的固态薄膜并未发生光谱变宽现象。分别利用化合物BBPA和BNPA作为发光层材料,制备出了非掺杂的深蓝光电致发光器件。发光层为BBPA的电致发光器件的最大外量子效率和CIE色坐标分别为2.48%和(0.16,0.09);基于BNPA的电致发光器件的最大外量子效率为2.68%,CIE色坐标为(0.15,0.07)。所制备的这两种器件均表现出了较低的开启电压和良好的稳定性。     

新型吡唑啉类荧光化合物的合成及光谱分析

吡唑啉衍生物作为荧光增白剂具有优良的性质,已被广泛应用于染料工业。根据Schellhammer化学结构与荧光性的经验,在吡唑啉环的1-位引入苯并噻唑基,3-位引入吲哚基,5-位引入苯基衍生物,设计并合成了六种新的吡唑啉衍生物,并且通过红外光谱、1H NMR谱、质谱和元素分析进行了确证。化合物的荧光性能测定结果显示此类化合物具有良好的荧光性,均可吸收353 nm左右紫外光,最大发射波长在430～443 nm之间,是一类很有发展前途的蓝紫色荧光化合物。荧光最大发射波长和荧光强度与取代基有关,在苯并噻唑上引入6-Br基团,化合物的荧光发射波长发生蓝移,且强度增大;而引入CH₃基团,化合物的荧光发射波长发生红移,且强度降低。取代基和溶剂极性对荧光量子产率的影响较小。荧光相对强度与荧光量子产率没有直接关系。     

两种新型芴衍生物的合成、晶体结构及光谱性能

合成了两种新型芴衍生物:2,7-二(3,5-二(三氟甲基)苯基)-9,9-二乙基芴(1)和2,7-二(4-氟苯基)-9,9-二乙基芴(2)。通过元素分析、红外光谱(IR)、核磁共振氢谱(1H NMR)以及单晶X射线衍射对其结构进行了表征。化合物1属于单斜晶系,P21/c空间群;化合物2属于三斜晶系,P-1空间群。通过紫外-可见吸收和荧光光谱研究了化合物的发光性能。结果表明:在CH2Cl2溶液和固态薄膜中,化合物1、2在350~400 nm波段有吸收峰,归属于π-π*电荷跃迁;化合物1、2的光学带隙E g分别为3.31 eV和3.30 eV,并且均有强烈的蓝色荧光发射现象(激发波长为330 nm),在二氯甲烷中的荧光量子效率分别为0.62和0.61,固态荧光寿命分别为6.39 ns和9.00 ns。     

一种新的有机光致变色及热致变色化合物间氨基苯甲酸缩3,5二氯水杨醛希夫碱

制备了间氨基苯甲酸缩3,5-二氯水杨醛希夫碱,利用红外(IR)、核磁(¹H NMR)、质谱(MS)和元素分析对化合物结构进行了表征。研究了它的荧光性质和热稳定性。对化合物的紫外可见(UV-Vis)光谱和荧光光谱的研究表明,该化合物在DMF溶液中具有较好的光致变色和热致变色性能。化合物的吸光度值和最大发射波长与时间或温度呈线性关系,进一步说明该化合物是性能良好的光致变色及热致变色材料。     

1，1-二（苯并咪唑-2-基）-2-（N-乙基咔唑-3-基）乙烯的合成及其性能研究

以六氢吡啶为催化剂,通过Vilsmerier-Haack和Knoevenagel反应合成了一种新型的芳稠杂环化合物1,1-二（苯并咪唑-2-基）-2-（N-乙基咔唑-3-基）乙烯,产率为72.53%。利用元素分析、FT-IR、UV-Vis、¹H NMR、溶液和固体荧光光谱、循环伏安（CV）分析、TG-DTA热分析研究了产物的结构、光学特性、电化学特性和热稳定性。该化合物在DMF、DMSO和DCM 3种溶剂的稀溶液中均具有290 nm和375 nm两处紫外吸收峰以及470 nm处的蓝绿色荧光发射。不同DMSO和DCM体积比的混合溶剂的溶液荧光表明,该化合物具有明显的AIE荧光效应。固体荧光光谱表明,产物在327 nm和436 nm有两处激发峰,最大发射峰位于484 nm,相 比于溶液荧光发生了红移现象。由循环伏安测试结果计算获得产物的能隙为2.79 eV,电离势为5.43 eV,电子亲和势为2.85 eV,表明产物具有良好的电子传输能力。TG/DTA测试结果显示目标产物具有良好的热稳定性。     

以芘为中心系列衍生物的单光子和双光子吸收特性理论研究

在含时密度泛函理论的水平上,利用响应场理论方法研究了以芘为中心系列衍生物的单光子和双光子吸收特性. 研究结果表明,在低能量范围内,每个分子有多个电荷转移态. 单光子吸收性质与实验结果符合较好. 随着分子尺寸的增加,分子的最大双光子吸收截面显著增加,其中具有四分枝结构分子的最大双光子吸收截面是单枝结构分子的5.6倍. 同时,分子的双光子吸收截面与分子结构的对称性有关.其中对称结构分子具有较大的双光子吸收截面.     

First principle study of structural,electronic, mechanical,dynamic and optical properties of half-Heusler compound LiScSi under pressure

In this study, several physical properties of LiScSi compound with MgAgAs phase were investigated via the plane-wave pseudo-potential technique in density functional theory (DFT). The calculated total energy-atomic volume was fitted to the Murnaghan equation of state in order to obtain bulk modulus, their first derivatives and the lattice constant. These results were compared to findings of recent literature. Afterwards, the partial density of states (PDOS) and charge density differences were used to evaluate the electronic band structure of LiScSi under pressure. By analysing elastic properties (shear modulus, Poisson ratio, Young’s modulus, etc.) of the material, it has been shown that MgAgAs phase of the compound is mechanically stable under pressure. Moreover, the dynamical stability of this compound is calculated by means of the phonon dispersion curves and one-phonon DOS. Finally, the optical properties and related parameters (refractive index, dielectric function, and loss function) of LiScSi were examined with subject to different pressures.     

High pressure study of structural and electronic properties of magnesium telluride

The full-potential linear muffin-tin orbital method (FP-LMTO) within the local density approximation (LDA) is used to calculate the electronic band structures and the total energies of MgTe in its stable (NiAs-B8) and high pressure phases. The latter provide us with the ground state properties such us lattice parameter, bulk modulus and its pressure derivatives. The transition pressure at which this compound undergoes the structural phase transition from the NiAs to CsCl phase is calculated. The energy band gaps and their volume and pressure dependence in the stable NiAs-B8 phase are investigated. The ground state properties, the transition pressure are found to agree with the experimental and other theoretical results. The elastic constants at equilibrium in both NiAs and CsCl structure are also determined.     

含乙酰胺基链苯并菲盘状液晶分子的电荷传输性质与热力学性质

在密度泛函理论B3LYP／6－31G**理论水平上,计算含乙酰胺基链苯并菲衍生物分子的电荷传输性质和热力学性质.研究结果显示,该分子的空穴传输性能明显好于电子传输性能.在298.15 K时,该分子的标准摩尔生成焓和生成自由能分别为－2338.79 kJ／mol和－1756.27 kJ／mol。     

Theoretical investigation of electronic properties and redox properties for purely inorganic and aryloxide substituted Ti-containing POM derivatives

DFT calculations have been performed to investigate the redox properties and electron transition for a series of purely inorganic and aryloxide substituted Ti-containing polyoxometalate (POM) derivatives. The modification of organic conjugated groups dramatically alters the HOMO population and decreases the energy gap. It is evident from redox analysis that Ti atoms are preferred redox centres in organic–inorganic hybrid Ti-containing POMs, and the incorporation of π-conjugated groups evokes anodic shift for reduction potential. In contrast with mono-TiW₅O₁₈ derivatives, bi-TiW₅O₁₈ derivatives exhibit narrower energy gaps and more active redox properties. It is noteworthy that the attachment of π-conjugated groups induces the low-energy electron transition to be a significant bathochromic-shift, and it has been dramatically red-shifted by 296 nm in compound 1c in contrast with that in compound 1a. When the two TiW₅O₁₈ units are covalently linked as terminals to construct bi-TiW₅O₁₈ derivatives, the low-energy electron transition presents further bathochromical shift compared with corresponding mono-TiW₅O₁₈ derivatives. In addition, the crucial charge transfer for the hybrid Ti-containing POMs are generated from π-conjugated donor to d-Ti orbital with part of p–O_c orbitals. The incorporation of the organic substituents results in attached POMs by covalent linkage to the catalyst supports, which consequently enhances the ability of catalysis.     

含乙酰胺基链苯并菲盘状液晶分子的电荷传输性质与热力学性质

在密度泛函理论B3LYP/6-31G**理论水平上,计算含乙酰胺基链苯并菲衍生物分子的电荷传输性质和热力学性质。研究结果显示,该分子的空穴传输性能明显好于电子传输性能。在298.15 K时,该分子的标准摩尔生成焓和生成自由能分别为-2338.79 kJ/mol和-1756.27 kJ/mol。     

Novel asymmetrical pyrene derivatives as light emitting materials: Synthesis and photophysics

A series of novel substituted pyrene derivatives with asymmetrical groups have been successfully synthesized in excellent yield. Structures of the asymmetrical compound were fully characterized by ¹H-NMR, IR spectroscopy and mass spectrometry. By introducing ethynyl functions to pyrene, we obtained highly efficient blue and green light emitting materials. It has been demonstrated that the emission characteristics of pyrene derivatives have been bathochromatically tuned in the visible region by extending the π-conjugation. The photophysical properties of these compounds were carefully examined in different organic solvents and different concentrations. The electrochemical properties and geometrical electronic structures of the new pyrene derivatives have been investigated by cyclic voltammograms and density functional theory (DFT) calculations.     

Solvent effect on the steady-state fluorescence anisotropy of two-photon absorbing fluorene derivatives

The effect of solvent polarity on the fluorescence properties of several two-photon absorbing fluorene derivatives was investigated. A strong solvatochromic effect was observed for symmetrical fluorene compound, which can be explained by large changes in the quadrupolar moment under excitation. Limiting values of excitation anisotropy of the investigated fluorenes exhibited a dependence on solvent polarity, and the angles between the absorption and emission transition dipole moments decrease in polar solvents by more than a factor of two.     

Emissive Properties and Intramolecular Charge Transfer of Pyrazoloquinoline Derivatives

The fluorescence properties of several pyrazoloquinoline derivatives were performed by stationary as well as by time-resolved spectrosopy. Non-donor-substituted compounds show a high quantum yield; transition dipole moments of absorption and fluorescence as well as experimental and calculated lifetimes are in excellent agreement. The donor-substituted compound DMA-DPPQ exhibits a charge transfer fluorescence in polar solvents. Additionally, dual fluorescence appears in polar protic solvents. The nature of the charge transfer state is discussed with respect to the the TICT model.