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Disorder of DNA Structure in Quasinematic Layers of “Re-entrant” Twisted Phases “重入”扭曲相准线性层中DNA结构的无序性
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.54
Y. Yevdokimov, S. Skuridin, S. Semenov, V. Salyanov, E. Kats
The CD spectra of double-stranded (ds) DNA dispersion particles with the “re-entrant” cholesteric structures formed in poly(ethyleneglycol)-containing solutions are compared. The high osmotic pressure of the solvent results in the dense packing DNA molecules and alteration of their secondary structure as well as a disorder of molecules in quasinematic layers of dispersion particles. Under these conditions, it is impossible to connect the adjacent ds DNA molecules by specific cross-links (nanobridges).
比较了在含有聚乙二醇的溶液中形成的具有“凹入”胆甾醇结构的双链(ds)DNA分散颗粒的CD光谱。溶剂的高渗透压导致密集堆积的DNA分子及其二级结构的改变,以及分散颗粒的准向列层中分子的无序。在这些条件下,不可能通过特定的交联(纳米桥)连接相邻的ds-DNA分子。
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引用次数: 0
Synthesis and Pharmaceutical Significant Physical and Chemical Properties of a New Bioactive Fluorine Derivative of Triazol-3-Thione 一种新型三唑-3-硫酮生物活性氟衍生物的合成及其重要的物理化学性质
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.35
S. Blokhina, M. V. Olkhovich, A. Sharapova, E. Zhirova
Russia A new fluorine derivative of triazole-3-thione has been synthesized as a potential neuroprotector. The structure and purity of the compound were confirmed by 1 H NMR, 13 C NMR and elemental analysis. The in vitro study of the biological activity of the compound was carried out: the calcium-blocking ability and the effect on the functional activity of AMPA receptors. The shake flask method was used to measure the solubility of the compound in solvents imitating the body's media in the temperature range of 293–313 K. The temperature dependences of the compound solubility were modeled using the Van't Hoff and Apelblat equations. The lipophilicity of the compound was determined and it was concluded that it should have a good intestinal absorption. On the basis of the calculated dissolution and distribution thermodynamic functions, the analysis of the influence of enthalpy  entropy contributions on the Gibbs energy of these processes was carried out. The permeability of the compound through artificial lyotropic phospholipid membranes was studied. It was found that the permeability is sufficient to pass through the body’s biological cell
俄罗斯合成了一种新的三唑-3-硫酮氟衍生物,作为一种潜在的神经保护剂。通过1H NMR、13C NMR和元素分析证实了化合物的结构和纯度。对该化合物的生物学活性进行了体外研究:钙阻断能力和对AMPA受体功能活性的影响。在293–313 K的温度范围内,使用摇瓶法测量化合物在模拟人体介质的溶剂中的溶解度。使用Van’t-Hoff和Apelblat方程对化合物溶解度的温度依赖性进行建模。测定了该化合物的亲脂性,并得出结论,它应该具有良好的肠道吸收。在计算溶解和分布热力学函数的基础上,分析了焓的影响 对这些过程的吉布斯能进行了熵贡献。研究了该化合物通过人工溶致磷脂膜的渗透性。研究发现,这种渗透性足以穿过人体的生物细胞
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引用次数: 3
Thermodynamic and Optical Properties of Mixtures Based on Mesogenic Dysprosium (III) Complex and Nematic Liquid Crystal 介源镝(III)配合物与向列液晶混合物的热力学和光学性质
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.45
M. E. Karyakin, A. Kovshik, A. Krupin, L. Dobrun, A. Knyazev, Y. Galyametdinov
In this regard, a practically important task is to obtain lanthanide-containing liquid crystal systems exhibiting nematic mesomorphism in a wide temperature range. Therefore, in this work, we have demonstrated the possibility of creating homogeneous nematic mixtures based on the synthesized paramagnetic liquid crystal 5,5'-diheptadecyl-2,2'-bipyridine dysprosium (III) complex with liquid crystal 1-(4-fluorophenyl)-3-(4-(4-propylcyclohexyl)phe-nyl)propane-1,3-dione. The latest possesses wide mesophase range and low crystallization temperature. The phase diagrams of the studied mixtures were constructed using the data of polarizing optical microscopy and differential scanning calorimetry. Their thermodynamic and optical characteristics (main values of refractive indices, optical anisotropy, degree of orientational order) have been studied.
在这方面,一个实际重要的任务是获得在宽温度范围内表现出向列介晶性的含镧系元素的液晶系统。因此,在这项工作中,我们已经证明了基于合成的顺磁性液晶5,5'-二十七烷基-2,2'-联吡啶镝(III)与液晶1-(4-氟苯基)-3-(4-(4-丙基环己基)苯基)丙烷-1,3-二酮的络合物产生均匀向列混合物的可能性。最新的具有较宽的中间相范围和较低的结晶温度。利用偏光显微镜和差示扫描量热法的数据构建了所研究混合物的相图。研究了它们的热力学和光学特性(折射率、光学各向异性、取向有序度的主要值)。
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引用次数: 0
Complex Refractive Indices and Orientation Order of Molecules in Vacuum-Deposited Organic Films 真空沉积有机薄膜中分子的复折射率和取向次序
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.82
E. M. Aver’yanov
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引用次数: 0
Thin Film Polarizers: Properties, Technologies and Main Types 薄膜偏振器:特性、技术和主要类型
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.5
V. Kozenkov, V. Belyaev, D. Chausov
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引用次数: 1
Anisotropic Derivatives of 6-Aryloxyhexanoic Acid and Nanocomposites on their Base 6-芳氧己酸的各向异性衍生物及其碱基纳米复合材料
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-06-29 DOI: 10.18083/lcappl.2021.2.24
V. Bezborodov, A. Finko, S. Mikhalyonok, Y. I. Derikov, G. A. Shandryuk, M. KuzmenokNina, A. S. Arol, O. Karpov, R. Talroze
2'-chloro-4''-(trans-4-butylcyclohexyl)-[1,1':4',1''-terphenyl]-4-ol ( I ), 6-((2'-chloro-4''-(trans-4-butylcyclohexyl)-[1,1':4',1''-terphenyl]-4-yl)oxy)hexanoic acid ( II ) and 8-((2'-chloro-4''-(trans-4-butylcyclohexyl)-[1,1':4',1''-terphenyl]-4-yl)oxy)oct-1-en-3-one ( III ) were used to obtain anisotropic nanocomposites and study their properties. It has been established that these compounds are effective components of anisotropic nanocomposites, including polymeric
采用2’-氯-4’’-(反式-4-丁基环己基)-[1,1’:4’,1’-三苯基]-4-醇(I),6-((2’-氟-4’-(逆式-4-丁基环己基)-[1,1’,1‘-三苯基]-4-基)氧基)己酸(II)和8-(((2‘-氯-4‘-(反-4-丁基环己基)-[1,1’:4‘,1’–三苯基]-4基)氧)辛-1-烯-3-酮(III)制备了各向异性纳米复合材料并研究了其性能。已经证实,这些化合物是各向异性纳米复合材料的有效成分,包括聚合物
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引用次数: 2
Phthalocyanine And Porphyrin Derivatives Of А3B-Type: Quantum-Chemical Modeling of Dimers 酞菁和卟啉衍生物А3B-Type:二聚体的量子化学建模
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-03-30 DOI: 10.18083/LCAPPL.2021.1.50
A. Smirnova, N. Giricheva, K. Soldatova, A. V. Ezhov, E. Glukhovskoy, N. Usol'tseva
A binary system consisting of a mixture of phthalocyanine (Pc) and porphyrin (P) derivatives of the A 3 B-type was studied by the quantum-chemical method (DFT/B97D/6-311G**). Competition of interactions between components of the mixture is considered. For this purpose, a computer simulation of P and Pc monomer structures, as well as dimers Pc ∙∙∙ Pc, P ∙∙∙ Pc, and P ∙∙∙ P was carried out. Several variations of the geometric structure of dimers of each type (Pc ∙∙∙ Pc, P ∙∙∙ Pc and P ∙∙∙Р ) differing in the mutual orientation of monomers were examined. The values of relative energies and dipole moments of the dimers were calculated. It is shown that during associa-tion of P molecules, their orientation in the supramolecular column P ∙∙∙ P ∙∙∙ P… can be different due to the absence of the preferred direction of resulting dipole moment. In contrast to P, in the Pc ∙∙∙ Pc ∙∙∙ Pc… columns, a predomi-nantly unidirectional arrangement of Pc monomers with the same orientation of dipole moments is formed. Such individual columns can self-arrange into supramolecular mesophase structures with a certain packing of the columns. For the dimers Рс∙∙∙Рс , Р∙∙∙Рс and Р∙∙∙Р the energies of intermolecular interaction were calculated. It was found that Pc molecules form the most stable dimers with the smallest distance between heterocycles and the highest interaction energy between monomers. Therefore, in the equimolecular system of Р and Рс , the Рс∙∙∙Рс∙∙∙Рс … column formation will be more preferable. Experimental miscibility investigation of the studied phthalocyanine and porphyrin derivatives confirmed these theoretical conclusions and showed that after heating and subsequent cooling, the mixture of P and Pc (mo-lar ratio of components 1: 1) separates, i.e. in a condensed bulk state the components do not mix. Therefore, it is not possible to obtain homogeneous thin films by spin-coating method. Nevertheless, the creation of thin film materials based on the studied P and Pc in the form of cascade structures with an extended absorption region of the visible part of the spectrum is possible by the Langmuir-Schaefer method. The frontier orbitals calculation showed that in order to create an optimal cascade-type photovoltaic cell, the studied compounds should be depos-ited onto a substrate according to the lowering of LUMO energy in the following sequence: P / Pc / C 60 .
用量子化学方法(DFT/B97D/6-311G**)研究了由酞菁(Pc)和卟啉(P)的A3 B型衍生物的混合物组成的二元体系。考虑了混合物成分之间相互作用的竞争。为此,对P和Pc单体结构,以及二聚体Pc∙∙∙Pc、P∙∙·普c和P∙・∙P进行了计算机模拟。研究了单体相互取向不同的每种类型的二聚体(Pc、P和P)几何结构的几种变化。计算了二聚体的相对能量和偶极矩。结果表明,在P分子缔合过程中,由于没有产生偶极矩的优选方向,它们在超分子柱P∙。与P形成对比的是,在Pc∙∙Pc∙。这样的单个柱可以在一定的柱填充下自排列成超分子中间相结构。计算了二聚体Рс∙∙Ра、Р∙а∙К和Р∙。发现Pc分子形成最稳定的二聚体,杂环之间的距离最小,单体之间的相互作用能最高。因此,在Р和Рс的等分子体系中,形成Ра∙∙К∙Р∙а…柱将更为可取。对所研究的酞菁和卟啉衍生物的实验混溶性研究证实了这些理论结论,并表明在加热和随后的冷却后,P和Pc的混合物(组分的摩尔比为1:1)分离,即在冷凝的本体状态下,组分不混合。因此,不可能通过旋涂法获得均匀的薄膜。然而,基于所研究的P和Pc,通过Langmuir Schaefer方法可以以级联结构的形式产生具有光谱可见光部分的扩展吸收区的薄膜材料。前沿轨道计算表明,为了产生最佳的级联型光伏电池,所研究的化合物应根据LUMO能量的降低按以下顺序沉积在衬底上:P/Pc/C60。
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引用次数: 0
Light Modulator Based on Nematic Liquid Crystal with Super-Twisted Structure Operating in Waveguide Mode with Antisymmetric Boundary Conditions 基于超扭曲向列相液晶的反对称边界条件波导模式光调制器
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-03-30 DOI: 10.18083/LCAPPL.2021.1.81
G. Simonenko
Using the method of computer simulation, the effect of physical constants of a liquid crystalline (LC) material on integral characteristics of a light modulator was studied. The modulator operated in a waveguide mode in the LC structure with a high twist angle and at antisymmetric boundary conditions of the working cell. It was found that the total response time of the LC modulator is inversely proportional to the square of a control voltage and approaches to a certain constant value when the control voltage tends to infinity. The short total response time of the LC modulator with antisymmetric boundary conditions is presumably conditioned by the absence of a “backflow” in the LC cell when the control voltage is removed and by the fact that only half of the working gap thickness effects the switching dynamics. The optimal set of physical parameters of the LC material was deter-mined, at which the contrast ratio is maximal and the total response time of the modulator is minimal. It was es-tablished that each LC material has its own modulator control mode, and the control voltage value and the method of switching between the “on” and “off” states should be selected based on the physical constants of the LC material and the design parameters of the device.
采用计算机模拟的方法,研究了液晶材料的物理常数对光调制器整体特性的影响。该调制器在高扭角LC结构中以波导模式工作,工作单元的边界条件为反对称。研究发现,LC调制器的总响应时间与控制电压的平方成反比,当控制电压趋于无穷大时,总响应时间趋于某一恒定值。具有反对称边界条件的LC调制器的总响应时间短,可能是由于当控制电压被移除时,LC单元中没有“回流”,并且只有一半的工作间隙厚度影响开关动力学。确定了LC材料的最优物理参数集,在该参数集下,对比度最大,调制器的总响应时间最小。确定了每种LC材料都有自己的调制器控制方式,根据LC材料的物理常数和器件的设计参数选择控制电压值和“开”与“关”的切换方式。
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引用次数: 0
Influence of Plasma Chemical Treatment of Metallo-Mesogenic Discotic Compounds on their Physico-Chemical Properties 等离子体化学处理对金属介生盘状化合物理化性质的影响
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-03-30 DOI: 10.18083/LCAPPL.2021.1.61
V. Terentyev, O. Akopova, I. Naumova, V. Titov
The results of experimental studies of physico-chemical characteristics of metallo-mesogens – copper carboxylates after plasma chemical treatment in the glow discharge plasma of air are presented. After such treatment, the more intense change in the characteristics of the IR spectra was noted in the region of 1400–1600 cm –1 , which is characteristic of oxygen-containing groups. According to polarizing optical microscopy, the decrease in the interval of the columnar mesophase existence is observed for myristate by 17  C, for stearate –by 11  C, and for copper behenate – only by 5  C. This decrease can be explained by a significant screening of carboxylate surface at increasng of the hydrocarbon chain length. On the whole, the plasma-chemical treatment of copper carboxylates did not result to loss of liquid-crystalline properties. The most resistant to such effects was copper begenate, which preserved its thermal and mesomorphic properties practically without changing. The plasma-chemical treatment of copper carboxylates showed a positive effect on tribological (antifriction and anti-wear) properties of lubricants on addition of such metallomesogens to them. It was noted that the friction coefficient was decreased by 1,5–1,9 times and wear of samples was reduced by 1,14–2,0 times. The best tribological performance was observed for lubricants with the addition of plasma pretreated copper behenate. The presented studies make it possible to recommend plasma-chemical treatment in the glow discharge plasma of air to improve tribological characteristics of metal-mesogenic copper carboxylate additives.
介绍了在空气辉光放电等离子体中等离子体化学处理后金属介晶-羧酸铜的物理化学特性的实验研究结果。经过这样的处理后,在1400–1600 cm–1的区域内,红外光谱的特征发生了更强烈的变化,这是含氧基团的特征。根据偏振光学显微镜,对于肉豆蔻酸盐,观察到柱状中间相存在的间隔减少了17 C、 对于硬脂酸盐,11 C、 而对于铜山嵛酸盐,仅相差5 C.这种减少可以通过在烃链长度增加时羧酸盐表面的显著筛选来解释。总的来说,羧酸铜的等离子体化学处理没有导致液晶性能的损失。对这种影响最具抵抗力的是白酸铜,它几乎没有改变地保持了其热性能和介晶性能。羧酸铜的等离子体化学处理表明,添加金属介晶对润滑剂的摩擦学(减摩和抗磨)性能有积极影响。值得注意的是,摩擦系数降低了1,5–1,9倍,样品的磨损降低了1,14–2,0倍。观察到添加等离子体预处理的山铜酸盐的润滑剂具有最佳的摩擦学性能。研究表明,在空气的辉光放电等离子体中进行等离子体化学处理可以改善金属介晶羧酸铜添加剂的摩擦学特性。
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引用次数: 1
Optimization of Chemical Structure of Compatibilizers Based on Liquid Crystalline Diblock Copolymers for Reconciliation Between Inorganic Quantum Dots and Organic Cholesteric Liquid Crystals 基于液晶二嵌段共聚物的相容剂化学结构优化用于无机量子点和有机胆甾醇液晶的调和
IF 0.5 Q4 CRYSTALLOGRAPHY Pub Date : 2021-03-30 DOI: 10.18083/LCAPPL.2021.1.34
M. Bugakov, N. Boiko, V. Shibaev
One of the key challenge of designing hybrid liquid crystalline (LC) materials is to combine organic and inorganic constituents in one stable system. To overcome this challenge, specially designed substances called compatibilizers may be used but the chemical structure of these substances and their content in the system should be adjusted properly. In this work, we optimized the chemical structure and the weight fraction of a compatibilzer between CdSe/ZnS quantum dots (QDs) and low molecular weight cholesteric liquid crystalline (CLC) matrix. As compatibilizers we used LC diblock copolymers containing a mesogenic block consisting of phenyl benzoate monomer units and poly(vinylpyridine) block of different polymerization degree, which is capable of binding to the surface of various nanoparticles. Using polarized optical microscopy and absorbance spectroscopy we found that the polymerization degree of poly(vinylpyridine) block can exert the influence on the CLC matrix properties such as a photonic band gap width and light scattering. The obtained results allowed us to prepare the hybrid CLC materials, which combine the high loading of QDs and unique optical properties of the cholestric phase. Our approach to creation hybrid CLC materials might be employed as a “flexible template” for the design of many other hybrid LC systems.
设计混合液晶(LC)材料的关键挑战之一是将有机和无机成分结合在一个稳定的系统中。为了克服这一挑战,可以使用被称为相容剂的特殊设计的物质,但这些物质的化学结构及其在系统中的含量应该适当调整。在这项工作中,我们优化了CdSe/ZnS量子点(QDs)和低分子量胆甾醇液晶(CLC)基质之间的相容剂的化学结构和重量分数。作为相容剂,我们使用了LC二嵌段共聚物,该共聚物包含由苯甲酸苯酯单体单元组成的介晶嵌段和不同聚合度的聚(乙烯基吡啶)嵌段,该嵌段能够结合到各种纳米颗粒的表面。利用偏振光学显微镜和吸收光谱,我们发现聚(乙烯基吡啶)嵌段的聚合度可以影响CLC基体的性能,如光子带隙宽度和光散射。所获得的结果使我们能够制备混合CLC材料,该材料结合了量子点的高负载量和胆汁淤积相的独特光学性质。我们创建混合CLC材料的方法可能被用作许多其他混合LC系统设计的“灵活模板”。
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引用次数: 0
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