2-（2＇-羟基-3’-甲氧基苯基）-5，6-二硝基苯并咪唑的阴离子识别

设计并合成了2-（2’-羟基-3’-甲氧基苯基）-5，6-二硝基苯并咪唑化合物（1），通过X射线单晶衍射研究了该化合物的固态结构．利用紫外-可见光谱技术研究了其对阴离子的识别，发现化合物1能够在DMSO中对AcO^-，H2PO4^-，OH^-的3种离子进行有效识别，同时溶液由原来的黄色变成红色，实现裸眼检测．     

Dynamic Study of Gemini Surfactant and Single-chain Surfactant at Air／Water Interface

Molecular dynamics (MD) simulation are used to study the properties of gemini surfactant of ethyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C2C12) and dodecyl-trimethylammonium bromide (DTAB) at the air/water interface, respectively. In the two systems,t he surfactant concentrations are both 28 wt.%, and other conditions are also the same. After reaching the thermodynamic equilibrium, the concentration profiles, the radial distributions functions (RDF) and the mean squared displacement (MSD) are investigated. The results reveal that the surface activity of C12C2C12 surfactant is higher than DTAB surfactant.     

A New Asterosaponin from the Starfish Culcita novaeguineae

A new asterosaponin named novaeguinoside A, along with a known saponin, asteronyl pentaglycoside sulfate, was isolated from the starfish Culcita novaeguineae. The new compound was identitied to be sodium 6α-O-{β-D-fucopyranosyl-(1→2)-β-D-fucopyranosyl-(1→4)-[β-D-quinovopyranosyl-(1→2)]-β-D-xylopyranosyl-(1→3)-[β-D-quinovopyranosyl}-5α-pregn-9(11)-en-20-one-3β-yl-sulfate by extensive spectral analysis and chemical evidence.     

Alkaloids from stems of Ervatamia yunnanensis

Six indole alkaloids were isolated from the stems of Ervatamia yunnanensis. Among them, yunnanensine (I) is new. The other five are known alkaloids, namely: 19,20-E-vallesamine (II), 19s-heyneanine (HI), ibogaine (IV), ibogamine (V), coronaridine (VI). The structural elucidation of the alkaloids was based on spectral means.     

Theoretical studies of mechanisms of cycloaddition reaction between difluoromethylene carbene and acetone

Mechanisms of the cycloaddition reaction between singlet difluoromethylene carbene and acetone have been investigated with the second‐order Møller–Plesset (MP2)/6‐31G* method, including geometry optimization and vibrational analysis. Energies for the involved stationary points on the potential energy surface (PES) are corrected by zero‐point energy (ZPE) and CCSD(T)/6‐31G* single‐point calculations. From the PES obtained with the CCSD(T)//MP2/6‐31G* method for the cycloaddition reaction between singlet difluoromethylene carbene and acetone, it can be predicted that path B of reactions 2 and 3 should be two competitive leading channels of the cycloaddition reaction between difluoromethylene carbene and acetone. The former consists of two steps: (i) the two reactants first form a four‐membered ring intermediate, INT2, which is a barrier‐free exothermic reaction of 97.8 kJ/mol; (ii) the intermediate INT2 isomerizes to a four‐membered product P_2b via a transition state TS2b with an energy barrier of 24.9 kJ/mol, which results from the methyl group transfer. The latter proceeds in three steps: (i) the two reactants first form an intermediate, INT1c, through a barrier‐free exothermic reaction of 199.4 kJ/mol; (ii) the intermediate INT1c further reacts with acetone to form a polycyclic intermediate, INT3, which is also a barrier‐free exothermic reaction of 27.4 kJ/mol; and (iii) INT3 isomerizes to a polycyclic product P₃ via a transition state TS3 with an energy barrier of 25.8 kJ/mol. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

典型钙/镁基吸附剂对二氧化硒吸附特性研究

针对钙/镁基矿物吸附剂的主要组分CaO、CaCO₃、MgO在500-800 ℃下对Se的吸附特性进行研究，并选取天然矿物方解石、白云石研究其对Se的吸附效果，且对矿物煅烧所得CaO进行吸附实验。结果表明，三种组分中CaO的吸附效果最佳，800 ℃时单位质量CaO对Se的吸附量可达368 mg/g。CaCO₃对Se的吸附在700 ℃时效果最佳且其吸附产物的热稳定性较好。镁基吸附剂仅在中温段对Se具有一定吸附效果。方解石对Se的吸附效果随温度变化趋势与CaCO₃相似，因其较好的孔隙结构，吸附效果略优于CaCO₃。煅烧方解石得到的F-sor对Se的吸附效果优于CaO和CaCO₃煅烧得到的C-sor，这与其良好的比表面积、孔隙结构与抗烧结能力有关，且F-sor吸附产物的热稳定性相对较好。F-sor对Se的吸附量最高可达403 mg/g。     

Metal clips induce folding of a short unstructured peptide into an alpha-helix via turn conformations in water. Kinetic versus thermodynamic products

Short peptides corresponding to two to four alpha-helical turns of proteins are not thermodynamically stable helices in water. Unstructured octapeptide Ac-His1-Ala2-Ala3-His4-His5-Glu6-Leu7-His8-NH(2) (1) reacts with two [Pd((15)NH(2)(CH(2))(2)(15)NH(2))(NO(3))(2)] in water to form a kinetically stable intermediate, [[Pden](2)[(1,4)(5,8)-peptide]](2), in which two 19-membered metallocyclic rings stabilize two peptide turns. Slow subsequent folding to a thermodynamically more stable two-turn alpha-helix drives the equilibrium to [[Pden](2)[(1,5)(4,8)-peptide]] (3), featuring two 22-membered rings. This transformation from unstructured peptide via turns to an alpha-helix suggests that metal clips might be useful probes for investigating peptide folding.     

Electronic structures of dihedral (D5h, D5d, D6h, D6d) fullerenes

By means of our proposed method for Hückel theory calculation, we have calculated the electronic structures of dihedral (D_5h, D_5d, D_6h, D_6d) fullerences, which are generated from icosahedral C₂₀, C₆₀, C₈₀, C₁₈₀, C₂₄₀ and C₅₄₀, respectively. From the calculated results of 1224 fullerence molecules, certain rules on the stability and chemical reactivity have been drawn for such types of dihedral fullerenes.