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11.
A new polymorph of Bi2(SO4)3 was prepared by reaction of LiBiO2 with H2SO4 and its crystal structure was solved from X-ray powder diffraction. This new polymorph crystallizes in C2/c space group with lattice parameters a = 17.3383(3) Å, b = 6.77803(12) Å, c = 8.30978(13) Å, β = 101.4300(12)°. Bi2(SO4)3 presents a layered structure made of SO4 sulfate groups and signs of stereochemically active Bi3+ lone pairs. The new Bi2(SO4)3 absorbs water to form Bi2(H2O)2(SO4)2(OH)2 through an intermediate Bi2O(OH)2SO4 phase, and the transition is reversible when heated under vacuum. 相似文献
12.
水热条件下,环境友好的K2[Ni(CN)4]能缓慢水解形成cis-[Ni(CN)2(H2O)4]单元和氰基配体,并进一步与金属铜(Ⅰ)原子组装形成异金属的五边形带。这些五边形带通过亲铜聚集作用形成二维有色的超分子多形体[(CuCN)2Ni(CN)2(H2O)4](1和2)。研究发现,低温条件下形成了密集态的深蓝色的化合物1,然而高温反应条件形成疏松态的紫色化合物2,这一现象与高温高压的反应条件形成密集态的物质这一规律相违背。结构的进一步分析发现五边形环尺寸的微小改变和二维超分子层间距离的差异是引起这一反常的原因。除此之外,这两个新的化合物也是少见的由亲铜性聚集作用诱导的着色异常的多形体的例子,显示了从深蓝色到紫色的颜色改变。磁性研究证实了平面正方形的[Ni(CN)4]2-中的金属镍(Ⅱ)转换成了有着基态自旋S=1的八面体配位几何中心。 相似文献
13.
消荧光现象是激光与物质表面非线性相互作用的结果,这是一种普遍现象。在表面谐波产生的研究中,它常常被忽略。大量研究表明:表面谐波产生与消荧光现象,有着密切的内在联系。本文以消荧光观点详细讨论了表面谐波产生的机制,提出了表面谐波产生的消荧光模型。新机制可归纳为:(a)多光子受激吸收产生消荧光光斑,(b)激光热效应等促进自发辐射转向准受激辐射,(c)伴随荧光消失,部分产生荧光的激光能量转换为产生表面谐波 相似文献
14.
Ab initio molecular orbital calculations (Hartree–Fock, HF and density functional theories, DFTs) have been carried out for SiO2 polymorphs coesite, low cristobalite, and -quartz, in order to investigate the reliability of this method for predicting 29Si and 17O nuclear magnetic resonance (NMR) properties of silicates. Oxygen- and silicon-centered clusters consisting of one (1T) to three tetrahedral (3T) shells (one to four atomic shells), taken from real crystal structure, have been investigated. It is found that for reasonable predication of both the 29Si and 17O chemical shifts (δiSi and δiO), the minimum cluster is one that gives the correct second neighbors to the nucleus of interest. Both the δiSi and δiO have reached convergence with respect to cluster size at the OH-terminated two tetrahedral (2T) shell (three atomic shells around Si and four atomic shells around O) model. At convergence, the calculated δiSi values agree well (within ±1 ppm) with experimental data. The calculated 17O electric field gradient (EFG)-related parameters also agree with experimental data within experimental uncertainties. The calculation also reproduces small differences in δiO for O sites with similar tetrahedral connectivities, but shows deviations up to about 10 ppm in relative difference for O sites with different tetrahedral connectivities. The poor performance for the latter is mainly due to the approximations of the HF method. Our study thus suggests that the ab initio calculation method is a reliable mean for predicting 29Si and 17O NMR parameters for silicates. Such an approach should find application not only to well-ordered crystalline phases, but also to disordered materials, by combining with other techniques, such as the molecular dynamics simulation method. 相似文献
15.
Qing-Yang Fan Nan Wu Shuai-Ming Chen Li Jiang Wei Zhang Xin-Hai Yu Si-Ning Yun 《理论物理通讯》2021,73(12):125701
A new boron nitride polymorph, P213 BN (space group: P213), is investigated by first-principles calculations, including its structural properties, stability, elastic properties, anisotropy and electronic properties. It is found that the new boron nitride polymorph P213 BN is mechanically, dynamically and thermodynamically stable. The bulk modulus (B), shear modulus (G) and Young's modulus of P213 BN are 91 GPa, 41 GPa and 107 GPa, respectively, all of which are larger than that of Y carbon and TY carbon. By comparing with c-BN, the Young's modulus, shear modulus and Poisson's ratio of P213 BN show tiny anisotropy in the (001), (010), (100) and (111) planes. At the same time, in contrast with most boron nitride polymorphs, P213 BN is a semiconductor material with a smaller band gap of 1.826 eV. The Debye temperature and the anisotropic sound velocities of P213 BN are also investigated in this work. 相似文献
16.
《Acta Crystallographica. Section C, Structural Chemistry》2017,73(10):797-802
The search for new tuberculostatics is important considering the occurrence of drug‐resistant strains of Mycobacterium tuberculosis . Three polymorphs of N ′‐(1,3‐dithiolan‐2‐ylidene)‐4‐nitrobenzohydrazide (a potentially tuberculostatic agent), C10H9N3O3S2, denoted (I1), (I2) and (I3), and the monohydrate of this compound, C10H9N3O3S2·H2O, (I4), have been characterized by single‐crystal X‐ray diffraction. The conformations of the molecules in all these structures are very similar. Structures (I1), (I2) and (I3) provide an example of packing polymorphism resulting from different intermolecular interactions. 相似文献
17.
18.
Dr. Lu Peng Dr. Ruirui Wei Yifei Guo Xiaokun Zheng Yue Zheng Yiwen Ding Prof. Yu Xiang Prof. Aijun Tong 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(34):8043-8052
Tuning fluorescence colour of solid-state materials has become a topic of increasing interest for both fundamental mechanism study and practical applications such as sensors, optical recording and security printing. In this work, a fluorescent colour tuneable molecule BA-C16 is rationally designed and facilely synthesized by attaching flexible long alkyl chains to 2-hydroxybenzophenone azine ( BA ), which shows both aggregation-induced emission (AIE) and excited-state intramolecular proton transfer (ESIPT) characteristics. Compared to BA , the simple introduction of long alkyl chains in BA-C16 leads to an emission wavelength redshift from 542 to 558 nm. This strategy of extending emission wavelength is rarely reported, and is ascribed to the enlarged through-space π-conjugation between interplanar molecules in the aggregate of BA-C16 . Three crystals of BA-C16 are obtained with green, yellowish green and yellow emission. According to characterization by X-ray crystallography, X-ray powder diffraction and differential scanning calorimetry, alkyl chains play an important role in inducing different stacking modes of the three crystals, which further leads to polymorph-dependent fluorescence colour. BA-C16 exhibits tuneable solid-state fluorescence upon vapor fumigation, or annealing based on a transition between a “near-monomer” crystalline state and a “dimer” crystalline state. BA-C16 is further applied for rewritable fluorescence printing tuned by vapor- and thermal-treatment. 相似文献
19.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(8):923-928
We have investigated the polymorphic phase transformations above ambient temperature for 3‐chloro‐trans‐cinnamic acid (3‐ClCA, C9H7ClO2) and a solid solution of 3‐ClCA and 3‐bromo‐trans‐cinnamic acid (3‐BrCA, C9H7BrO2). At 413 K, the γ polymorph of 3‐ClCA transforms to the β polymorph. Interestingly, the structure of the β polymorph of 3‐ClCA obtained in this transformation is different from the structure of the β polymorph of 3‐BrCA obtained in the corresponding polymorphic transformation from the γ polymorph of 3‐BrCA, even though the γ polymorphs of 3‐ClCA and 3‐BrCA are isostructural. We also report a high‐temperature phase transformation from a γ‐type structure to a β‐type structure for a solid solution of 3‐ClCA and 3‐BrCA (with a molar ratio close to 1:1). The γ polymorph of the solid solution is isostructural with the γ polymorphs of pure 3‐ClCA and pure 3‐BrCA, while the β‐type structure produced in the phase transformation is structurally similar to the β polymorph of pure 3‐BrCA. 相似文献
20.
C.?V.?Kavitha S.?Lakshmi Basappa K.?Mantelingu M.?A.?Sridhar J.?Shashidhara?Prasad K.?S.?RangappaEmail author 《Journal of chemical crystallography》2005,35(12):957-963
1-(cyano-(4-methoxyphenyl) methyl cyclohexanol(2), C24H32N2O2, a Venlafaxine intermediate is found to crystallize in both monoclinic(2a) and orthorhombic(2b) crystal systems. The form2a crystallizes in the space groupC2/c with the cell parametersa = 23.506(3),b = 5.550(3),c = 23.192(3), and β = 115.116(2)^∘.2b crystallizes in space groupP212121 with cell parametersa = 5.7850(6),b = 11.2680(6), andc = 20.6730(19). The intermolecular hydrogen bonding in the case of the monoclinic polymorph leads to the formation of dimer.
The synthesis, characterization, and crystal structure studies of Venlafaxine analog 1-[2-1-(4-dimethylamino-phenyl)-ethylideneamino]-1-(4-methoxy-phenyl)-ethyl]-cyclohexanol(4) is reported.4 crystallizes inP―1 space group with cell parametersa = 10.801(7),b = 12.078(7),c = 9.928(5), α = 96.12(5)^∘, β = 110.49(5)^∘, and γ = 112.42(6)^∘. 相似文献