草酸根桥联的Cu_2~ⅡFe~Ⅲ、Ni_2~ⅡFe~Ⅲ、Co_2~ⅡFe~Ⅲ异三核配合物的合成、表征及抗菌活性

合成了 7种草酸根桥联的 Cu 2 Fe 、Ni 2 Fe 、Co 2 Fe 异三核配合物 [M2 Fe(C2 O4) 3Lx](Cl O4) ,(M=Cu,L=bpy,Me2 phen,NO2 phen,x=2 ;M=Ni,Co,L=bpy,Me2 phen,x=4 ) .经元素分析、摩尔电导和磁性的测定以及红外光谱和电子光谱等方法对这些配合物进行了表征 ,确定了配合物的组成和结构 .初步生物活性试验表明形成异三核配合物后其杀菌活性明显提高     

3,9‐Bis(dicyanomethylene)‐2,4,8,10‐tetrathiaspiro[5.5]undecane

The title compound, 2,2′‐(2,4,8,10‐tetra­thia­spiro­[5.5]­undec­ane‐3,9‐diyl­idene)­bis­(propane­di­nitrile), C₁₃H₈N₄S₄, has been designed and synthesized for use as a potential new organic molecular electronic material. The spiro‐annulated structure has twofold symmetry and is formed by two equal push–pull ethyl­ene units, with the cyclo­alkyl­thio groups as electron donors and the cyano groups as electron acceptors. The intermolecular S?N non‐bonded separation within a layer in the lattice is 3.296 (6) Å, indicating a strong intermolecular interaction between the cyano groups and the S atoms, while the S atoms in two neighbouring mol­ecules have a shortest S?S contact of 3.449 (3) Å. In addition, attractive C—H?N and C—H?S interactions bridge adjacent mol­ecules either within a layer or between layers. In short, these four types of intermolecular interactions combine to form an extended three‐dimensional network in the lattice, resulting in a highly ordered array of molecular packing.     

Electronegativity Scaled as a Average Attracting Energy of Valence‐Shell Electrons in a Ground‐State Free Atom

The total capability of an atom attracting valence electrons can be measured by the sum of ionization energies of valence electron in a ground‐state free atom plus its electron affinity called Total Attracting Energy, TAE = Σn_iE_i + EA, where, E_i is the ionization energy of the ith valence‐shell electron in a ground‐state free atom, n_i is the number of valence‐shell electron bearing energy E_i, and EA is the electron affinity. And the electronegativity χ_CL is proportional to the average of TAE, AAE = TAE_av, divided by Σn_i, the number of atomic valence‐shell electrons. χ_CL = 0.1813 TAE_av = 0.1813 AAE = 0.1813 TAE/Σn_i, = 0.1813 (Σn_iE_I + EA)/Σn_i. Further, the atomic valence orbital electronegativity can be also obtained from the TAE value of an atom. Some discussions were made on several special aspects such as scale of rare gases, comparisons with Pauling's and Allen's scales, etc.     

Synthesis and Crystal Structure of (4R, 5R)(5-Hydroxymethyl-2,2-dimethyl- [1,3]dioxolan-4-yl)-bis-(4-methoxy-phenyl)-methanol

1　ＩＮＴＲＯＤＵＣＴＩＯＮＴｈｅα ,α ,α′,α′ ｔｅｔｒａａｒｙｌ 1 ,3 ｄｉｏｘｏｌａｎｅ 4,5 ｄｉｍｅｔｈａｎｏｌｓ (ＴＡＤＤＯＬＳ)ｄｉｏｌｓｗｈｉｃｈａｒｅｒｅａｄｉｌｙａｖａｉｌａｂｌｅｆｒｏｍａｌｋｙｌｔａｒｔｒａｔｅｓ ,ｈａｖｅｂｅｅｎｗｉｄｅｌｙｕｓｅｄａｓｃｈｉｒａｌｌｉｇａｎｄｓｉｎｅｎａｎｔｉｏｓｅｌｅｃｔｉｖｅａｄｄｉｔｉｏｎｒｅａｃｔｉｏｎｓｏｆｃａｒｂｏｎ ｃｅｎｔｅｒｅｄｎｕｃｌｅｏｐｈｉｌｅｓｔｏａｌｄｅｈｙ ｄｅｓ[1 ] ,ｉｎ [2 +2 ]ｃｙｃｌｏａｄｄｉｔｉｏｎｓ[2 ] …     

Hydro­gen bonds in the framework of bis{2-[bis(2-amino­ethyl)­amino]­ethanol}nickel(II) diperchlorate

The title molecule, [Ni(C₆H₁₇N₃O)₂](ClO₄)₂, possesses a crystallographic centre of symmetry at the Ni^II position. The coordination geometry around the Ni^II atom is distorted octahedral, consisting of six N atoms from two tripodal poly­amine ligands, while the ethanol O atoms of the ligands remain uncoordinated. The crystal packing shows two-dimensional layers and an infinite three-dimensional framework which is stabilized by a hydrogen-bonded network.     

Preparation of CaCO3/Polystyrene Inorganic/Organic Composite Nanoparticles

CaCO₃/polystyrene inorganic/organic composite nanoparticles (50 nm) with a core/shell structure were synthesized in 80% yield by emulsion polymerization. Nanometer CaCO₃ was pretreated with γ‐methacryloxypropyltrimethoxysilane in order to introduce polymerizable groups onto its surface. Soxhlet extraction experiments have shown that only 4% of total encapsulating polystyrene (PS) was removable when the ratio of CaCO₃ to styrene was relatively low (14.8–29.6%), indicating strong adhesion between CaCO₃ and PS.     

Low-temperature heat capacity and standard thermodynamic functions of 1-butyl-3-methylimidazolium lactate

The heat capacities of 1-butyl-3-methylimidazolium lactate ionic liquids ([C₄mim][Lact]) were measured with a highly accurate automatic adiabatic calorimeter over the temperature range from 79 to 406 K. And the experimental values of molar heat capacities were fitted to a polynomial equation using least square method in the appropriate temperature ranges. The standard molar heat capacity was determined to be 1734.46?±?5.12 J K^?1 mol^?1 at 298.15 K. The molar enthalpy and molar entropy of the transition were determined to be 15.575?±?0.045 and 64.44?±?0.14 J K^?1 mol^?1. Other thermodynamic properties, such as (H_T???H_298.15) and (S_T???S_298.15), were also calculated. Furthermore, when the temperature reaches 241.87 K, the strongest peaks appeared by analysis of the heat capacity curve. This phenomenon could be explained from the interionic interaction, which is the hydrogen bond between the anions and cations.     

Synergistic effect of fluorination on both donor and acceptor materials for high performance non-fullerene polymer solar cells with 13.5% efficiency

A high performance polymer solar cells(PSCs) based on polymer donor PM6 containing fluorinated thienyl benzodithiophene unit and n-type organic semiconductor acceptor IT-4 F containing fluorinated end-groups were developed. In addition to complementary absorption spectra(300–830 nm) with IT-4 F, the PM6 also has a deep HOMO(the highest occupied molecular) level(-5.50 e V), which will lower the open-circuit voltage(V_(oc)) sacrifice and reduce the E_(loss) of the IT-4 F-based PSCs. Moreover, the strong crystallinity of PM6 is beneficial to form favorable blend morphology and hence to suppress recombination. As a result, in comparison with the PSCs based on a non-fluorinated D/A pair of PBDB-T:ITIC with a medium PCE of 11.2%, the PM6:IT-4 Fbased PSCs yielded an impressive PCE of 13.5% due to the synergistic effect of fluorination on both donor and acceptor, which is among the highest values recorded in the literatures for PSCs to date. Furthermore, a PCE of 12.2% was remained with the active layer thickness of up to 285 nm and a high PCE of 11.4% was also obtained with a large device area of 1 cm~2. In addition, the devices also showed good storage, thermal and illumination stabilities with respect to the efficiency. These results indicate that fluorination is an effective strategy to improve the photovoltaic performance of materials, as well as the both fluorinated donor and acceptor pair-PM6:IT-4 F is an ideal candidate for the large scale roll-to-roll production of efficient PSCs in the future.     

Determination and Correlation of the Solubility of Acetylpyrazine in Pure Solvents and Binary Solvent Mixtures

The solubilities of acetylpyrazine in seven pure solvents and one binary solvent mixture were determined by a dynamic analytic method at temperatures ranging from 268.15 to 308.15 K under atmospheric pressure. For pure solvents, the solubility of acetylpyrazine increases with increasing temperature and solvent polarity. For the binary solvent mixture of ethyl acetate and isopropanol, the solubility increases with increasing temperature and mole fraction of ethyl acetate. The solubility data were correlated with some thermodynamic models, including the modified Apelblat model, λh model, CNIBS/R-K model, and NRTL model. In addition, the relationship between solubility and solvent polarity was investigated by using the Arrhenius equation. All the models or equations gave satisfactory correlation results. The results showed that the solubility of acetylpyrazine generally rises with the increase of solvent polarity at the same temperature. Moreover, the dissolution thermodynamic properties of acetylpyrazine in different solvents were calculated and are discussed based on the NRTL model.