S2Cl2异构体最大硬度原理的密度泛函理论研究

在LDA／NL水平研究了最大硬度原理(MHP)在S2C12分子旋转异构化过程中的真实性。报告了S2C12分子在键的旋转异构化过程形成的各种异构体分子的硬度、化学势和总能量的计算值，并由此得出重要结论：①在分子旋转异构化过程中，硬度最大的分子能量最小，而硬度最小的分子能量最大，用计算的硬度表征S2Cl2异构体的稳定性与计算的总能量表征S2C12异构体的稳定性相当吻合，从而使最大硬度原理被进一步证实。②虽然化学势不宜表征异构体的稳定性，但是恒定的化学势是最大硬度原理成立的重要条件。     

浅谈汉语的英文字母化

汉语的英文字母化指的是在汉语中夹杂英文音符或字符的一种新的语言现象。这种现象是以改革开放的形势之下人民大众传统观念的改变为前提的。汉语的英文字母词有缩写词、转借词、原词三种,现今,它以其简单明了、风趣幽默、活用趋同的特性逐渐被大众所接受并成为了一种趋势。作为语言工作者,我们应该从整顿和限制两个方面着手对其进行规范,为汉语的健康发展提供条件。     

Archaeal acylamino acid releasing enzyme/lipase:Crystallization and preliminary crystallographic analysis in a new crystal form

A primitive orthorhombic crystal form of acylamino acid releasing enzyme‘lipase(APE1547)from hyperthermophilic archaeon Aeropyrum pernix strain K1 has been obtained at 291K.The diffraction pattern of the crystal extends to 0.27nm resolution at 100K using Cu Kαradiation.The crystal belongs to the space group P212121 with unit cell dimensions of b=6.399,b=10.439and c=16.953nm.The presence of two molecules per asymmetric unit gives a crystal volume per protein mass(Vm)of 0.0022nm^3 Da^-1 and a solvent content of 43% by volume.A full set of X-ray diffraction data were collected to 0.3nm from the native crystal.     

新型Cu(II)双核配合物的合成、结构表征和量化计算

以二(2-苯并咪唑亚甲基)胺(N3)为配体,合成了一种新型Cu(II)双核配合物作为超氧化物歧化酶(SOD)的模型化合物.采用元素分析、UV和IR光谱进行了表征,应用X射线衍射方法测定了晶体结构,并利用G98W程序在HF/LANL2DZ基组水平上对该双核配合物进行了量子化学计算.晶体结构分析表明,Cu(II)双核配合物的化学式量分子(C42H40N12O17Cl4Cu2)是以4,4′-联吡啶为桥的Cu(II)双核配合物单元,Cu(II)与配位原子形成变形八面体构型,轴向配位氧原子来源于高氯酸根.量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符.     

铂(II)与胺类配合物的合成、晶体结构和抗肿瘤活性研究

研究铂(II)与三种胺类配合物的合成、晶体结构和体外抗肿瘤活性,化合物1的X-射线单晶结构分析表明:这是一个很少见的具有四方锥几何构型的铂(II)配合物,顺式平面四方形配位的铂的轴向上有第5个配位原子。其抗肿瘤活性实验显示3个配合物对几种研究的癌细胞都有较强的抑制作用。     

Microstructure and functional morphology of the Early Cambrian problematical fossil Rhombocorniculum

Rhombocorniculum cancellatum from the Lower Cambrian of southern Shaanxi Province (South China) is represented by the dextral and sinistral tooth-like sclerites (both in nearly equal numbers), indicating that the body plan of the organism with these sclerites probably was bilaterian. The main feature of the microstructure of the sclerites is the presence of longitudinally arranged, mutually contiguous hollow tubules, the shared walls consisting of microcrystalline apatite. In transverse cross sections, the sclerite wall mainly exhibits a spongy structure, with pore size decreasing adapically. Functional morphological analysis indicates that the sclerites serve as a defensive rather than a grasping function.     

Structural and Chemical Diversity of TI-Based Cuprate Superconductors

The first TI一based euprate supereonduetor,TI一Ba-Cu一(),was diseovered by 2.2.Sheng and A.M.Hermann仁1〕. TI beeomes supereondueting at 2.38 K.NumerousTI eompounds and alloys are supereondueting.TIMo6Ses has the highest transition temperature of1 2.2 K among all non一euprate Tl eontaining alloyand eompound supereonduetors.Before thediseovery of the euprate supereonduetors,some TIeontaining oxide supereonduetors were found,among whieh TI。.3W()3 has the highest transitiontemPerature,2.14 K. Sinee the diseovery of TI euPratesuPereonduetors,two distinet families have beenidentified.Soon after the diseovery of TI一Ba一Cu-(),supereonduetivity was eonfirmed in TI一Ba一Ca-Cu一()samples.The ehemieal eompositions anderystal struetures of those eompounds were workedout as T12BaZCu()6,T12BaZCaCuZ()。,andT12BaZCaZCu3OI。[2〕.This 15 the first family of TIeuPrate supereonduetors,whieh features two TIatoms in eaeh ehemieal formula.     

2-氨基-3-氰基-4-(2’,4’-二氯苯基)-4H-萘并[1,2-b]吡喃的合成和晶体结构

标题化合物C22H17Cl2NO3的晶体由α-乙氧羰基-2,4-二氯肉桂腈、β-萘酚在TEBA存在下合成并经DMF与水的混合溶剂重结晶而得.其结构通过元素分析、IR和1HNMR进行了表征,用X射线单晶衍射法测定了该化合物的晶体结构.结果表明,晶体属于单斜晶系,P21/n空间群。a=1.450 5(2)nm,b=0.903 7(1)nm,c=1.491 3(2)nm,α=90°,β=101.21(1)°,γ=90°,Mr=414.27,V=1.917 5(4)nm3,Dc=1.435 g·cm-3,Z=4,μ(MoKα)=0.362 mm-1,F(000)=856.晶体结构用直接法解出,经全矩阵最小二乘法修正,最终偏离因子R=0.044 44,Rw=0.117 7.化合物分子中,原子C(1),C(2),C(3),C(4),C(5)和O(1)形成一个六元环,该六元环中C(1)-C(2)键长为0.134 6(3)nm,表明为双键.此六元环为船式构象.     

功能型丙烯酸乳液的合成及其性能

以一种阴离子表面活性剂与辛烷基酚聚氧乙烯醚为复合乳化剂，在基体配方中加入多种功能单体，采用半连续滴加方法制备了室温自交联型丙烯酸乳液，讨论了功能单体丙烯酸含量、单体滴加时间对丙烯酸乳液的流变性能、乳胶膜的交联度及耐水性的影响。结果表明：随着丙烯酸含量增加，其乳液粘度上升，乳胶膜交联度增加、吸水率先下降后上升；增加单体滴加时间，可使乳胶粒平均粒径变小，分布变窄，相应生成的乳液粘度变小，同时其乳胶膜交联度上升，吸水率下降。     

Abnormal piezoresponse behavior of Pb（Mg1／3Nb2／3）O3-30% PbTiO3 single crystal studied by high vacuum scanning force microscopy

The piezoresponse behavior dependence of the Pb(Mg1/3Nb2/3)O3-30%PbTi03 single crystal on the vacuum degree has been investigated by scanning force microscopy in the piezoresponse mode under high vacuum. Unusual piezoresponse behavior related to the screening charges compensation mechanism is observed on the (111) crystal face. The significant piezoresponse degradation behavior with low piezoresponse signal under high vacuum is attributed to the instability of the polarization state due to the insufficient compensation of the intrinsic screening charges for the polarization charges in PMN-30%PT single crystal. In contrast, the remarkable domain contrast of the sample at ambient pressure is owing to the dominant surface screening charges deriving from surface adsorption, which plays an important role in determining the stability of the domain behavior and in achieving the optimal properties.