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设计分子基铁磁体的理论模型 总被引:1,自引:1,他引:0
组装分子基铁磁体是自然界向化学家提出的挑战性课题、为了预测和解释分子基化合物磁性,本文介绍三种分子间相互作用的理论模型,以便实验化学家定向设计和合成分子基铁磁体。 相似文献
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概述了分子磁交换的机理研究及其进展。介绍了直接交换、超交换和双交换三种作用机理及基于自旋密度分析的自旋极化和自旋离域作用机制,并对今后分子磁性的理论研究作了展望。 相似文献
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通过变温红外光谱对反铁电液晶MHOCPOOB薄膜相变过程中的分子构象、排布及相互作用的变化进行了研究.结果表明,室温时,薄膜中的分子烷基链同时含有zigzag和gauche两种构象.随着温度的升高,有序的zigzag构象转化为无序的gauche构象,链的扭曲程度增加.但S*IA到S*CA的转变并不引起烷基链构象和取向发生明显变化.刚性核中的羰基与相邻的苯环形成共轭体系,苯环之间相互倾斜排列,在相变过程中羰基与苯环的共平面作用逐渐被打破,且在相变点苯环间的二面角明显增大. 相似文献
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金属一自由基分子基铁磁体的设计和合成,是近年发展起来的新课题,本文介绍这一课题的研究现状与发展趋势。 相似文献
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介电法研究萃取过程中分子间的络合作用 总被引:1,自引:0,他引:1
用介电法测定若干重要萃取剂的摩尔极化度和偶极矩,研究协萃体系中萃取剂之间的络合作用和协同萃了现象,求得缔合物、萃合物的摩尔极化度、偶极矩及缔合常数。 相似文献
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对具有钙钛矿结构的钛酸钡(BT)、钛酸铅(PT)、锆酸铅(PZ)、三种钛/锆比例的锆钛酸铅(PZT)和镁铌酸铅(PMN)的部分构型建立了复晶胞模型, 并运用从头算分子动力学方法CPMD对其极化性能进行了模拟. 计算结果表明自发极化强度与B格点原子类型和其偏离所处氧笼中心距离有关; d33/χe最大值: 25%/75% (Ti/Zr)的PZT的出现在(111)方向, 其它晶体均出现在(001)方向; PZ, PZT, PMN的d33/χe值较高; g33×χe最大值出现在(001)或(110)方向; PT和PZT的 g33×χe值较大. 相似文献
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A theoretical evaluation of the electric Freedericksz transition threshold and saturation field is proposed for a liquid crystals composite with ferroelectric particles. Existing models consider a strong anchoring of nematic molecules on the glass support of the cell, but in this paper a soft molecular anchoring of molecules on the glass support and also on the ferroelectric nanoparticle’s surface is assumed. Thus, a finite saturation field was obtained in agreement with real systems. Calculations are made for planar configuration of positive dielectric anisotropy liquid crystals. The results are compared with data obtained on similar systems from different publications and the differences are discussed. 相似文献
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Dr. Hang Peng Dr. Zhe-Kun Xu Ye Du Prof. Dr. Peng-Fei Li Prof. Dr. Zhong-Xia Wang Prof. Dr. Ren-Gen Xiong Prof. Dr. Wei-Qiang Liao 《Angewandte Chemie (International ed. in English)》2023,62(31):e202306732
Chiral ferroelectric crystals with intriguing features have attracted great interest and many with point or axial chirality based on the stereocarbon have been successively developed in recent years. However, ferroelectric crystals with stereogenic heteroatomic chirality have never been documented so far. Here, we discover and report a pair of enantiomeric stereogenic sulfur-chiral single-component organic ferroelectric crystals, Rs-tert-butanesulfinamide (Rs-tBuSA) and Ss-tert-butanesulfinamide (Ss-tBuSA) through the deep understanding of the chemical design of molecular ferroelectric crystals. Both enantiomers adopt chiral-polar point group 2 (C2) and exhibit mirror-image relationships. They undergo high-temperature 432F2-type plastic ferroelectric phase transition around 348 K. The ferroelectricity has been well confirmed by ferroelectric hysteresis loops and domains. Polarized light microscopy records the evolution of the ferroelastic domains, according with the fact that the 432F2-type phase transition is both ferroelectric and ferroelastic. The very soft characteristics with low elastic modulus and hardness reveals their excellent mechanical flexibility. This finding indicates the first stereosulfur chiral molecular ferroelectric crystals, opening up new fertile ground for exploring molecular ferroelectric crystals with great application prospects. 相似文献
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《中国化学快报》2020,31(6):1686-1689
The compound [(CH_3)_2 CH-C_3 H_(17) N][CoBr_4](1) based on quinuclidine derivatives was achieved by the solution synthetic method and characterized by elemental analysis,infrared spectroscopy,single-crystal X-ray structural analysis and dielectric measurement,respectively.Variable-temperature single-crystal X-ray diffraction suggested that the compound unde rwent the phase transition from the space group C2/c to Cc.The polarization curve was measured using the Sawyer-Tower circuit.The structural phase transitions of 1 was ascribed to the distortion of a [(CH_3)_2 CH-C_3 H_(17)N]~(2+) cation from this inorganicorganic hybrid material [(CH_3)_2 CH-C_3 H_(17)N][CoBr_4].The strong change in dielectric anomalies makes compound 1 a suitable candidate for promising switchable dielectric materials.This work represents a feasible strategy thought for the targeted harvesting of low temperature ferroelectrics. 相似文献
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水是生命之源,在人类生存和社会生产中扮演了极其重要的角色,然而水的反常性质及在物理、化学、生物过程等领域中的作用和机理却仍存在很多谜团。近年来,水科学研究已逐渐成为科学研究的热点之一。地球上的水大部分是体相水,但在自然界和科学研究中,水同样会以界面/受限水的形式参与到物理、化学过程中。纳米受限水普遍存在于自然及合成的纳米环境中,受限水与体相水的差异主要体现在水的动力学及热力学性质的改变,受限水的存在对材料在生物、环境、地质和传感器等领域的应用也具有深远的影响。本文对纳米受限水的结构进行分析,并归纳了纳米受限水的动力学、热力学以及电学特性,对纳米受限水的研究手段及发展历程进行分类总结,举例介绍了纳米受限水在环境和能源等领域的潜在应用,最后对受限水研究进展及存在问题进行了总结,并对其后续发展进行展望。 相似文献
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目前发现的液晶多数为有机液晶,无机液晶非常少见。非球形无机胶体(棒状或盘状)体系在排斥体积熵的作用下可形成液晶相,即无机溶致液晶。由于其具有的理论意义和潜在的应用价值,无机液晶近年来引起了人们的关注。本文综述了无机溶致液晶的研究历史和最新进展。 相似文献
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The 87Rb and 133Cs spin-lattice relaxation rates of RbCdCl3 and CsCdCl3 single crystals grown using the slow evaporation method were measured over the temperature range 160-400 K. The changes in the 87Rb spin-lattice relaxation rate near 340, 363, and 395 K correspond to phase transitions of the RbCdCl3 crystal. The jump in T1−1 at 395 K is due to a shortening in the c-direction as a result of a phase transition from a cubic to a tetragonal structure. We suggest that the cubic Rb environment is favored above 395 K due to the fast motions and soft modes, which cause relaxation and average out the quadrupolar splittings. The temperature dependence of the relaxation rate below 340 K in RbCdCl3 can be represented by and is thus in accordance with a Raman process. The 133Cs nuclei in the CsCdCl3 crystal produce only one resonance line, which indicates that the local structure around the Cs atoms is cubic. The temperature dependence of the relaxation rate of the Cs nuclei can also be described with the quadratic equation . In the case of the RbCdCl3 and CsCdCl3 crystals, which are of electric quadrupolar type, their relaxations proceed via Raman processes, whereas in RbMnCl3 and CsMnCl3 crystals, which are of magnetic relaxation type, the relaxations proceed via single phonon processes. Therefore, the relaxation mechanisms of these different types of ABCl3 crystals (quadrupolar and magnetic) are completely different NMR behavior. 相似文献
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生物固体大分子诸如核酸、蛋白和病毒颗粒,因其尺寸超出了分子间作用力的范围,升温之后会导致它们降解而无法形成生物大分子的液体形态。 因此,发展新型的合成和制备策略,实现无溶剂包覆的生物大分子的流体态及其应用,是一个崭新的研究领域。 结合我们前期工作,简要介绍了核酸、蛋白流体(液晶态和液体态)材料的制备及性质。 借助静电力自组装,上述生物大分子能够与带有相反电荷的表面活性剂结合,形成热致液晶材料,其热致液晶性质使得生物分子具有长程有序性和流动性,在此基础上,可以探索生物大分子在无水环境下的技术应用。 相似文献
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