APPLICATION OF MSW-X_α METHOD WITH OVERLAPPING ATOMIC-SPHERE TO IONIZATION POTENTIALS FOR SOME PLANAR ORGANIC MOLECULES

Application of multiple scattered-wave X_α method with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbital charges in the intersphere region are non-negative and the energy levels get improvements in orderings.     

树脂吸附法处理水杨酸甲酯生产废水的研究

采用吸附树脂NDA—99处理水杨酸甲酯生产废水，结果表明该树脂时废水中的5磺基水杨酸及水杨酸均具有良好的吸附—脱附性能．废水经预处理和吸附处理后，CODCr由57000-59000mg／L降至6300mg／L左右，去除率接近89％．用IBV8％NaOH 3BVH2O作脱附剂，在温度为60℃、流量为IBV／h的条件下，脱附率接近100％，树脂可重复使用．高浓度脱附液经酸化、浓缩、冷却结晶，可回收5—磺基水杨酸，回收率为95％左右。纯度为78％。     

Odd/even effect in the chain length on the enthalpy of micellization of gemini surfactants in aqueous solution

The micellization properties of cationic symmetric gemini surfactants, [CmH(2m+1)(CH3)2N(CH2)6N(CH3)2CmH(2m+1)]Br2 (designated as CmC6CmBr2, with m = 7, 8, 9, 10, 11, 12, and 16), has been investigated by isothermal titration microcalorimetry. The critical micelle concentration (CMC) and enthalpy of micellization (DeltaHmic) were determined from calorimetric titration curves. The linear decreasing of log CMC with increasing the length of the hydrophobic chain is consistent with an increase in the hydrophobicity of the alkyl chain. Interestingly, with increasing the length of the alkyl chain, the DeltaHmic values of the surfactants with even numbered alkyl chains vary from endothermic to exothermic, whereas the DeltaHmic values of the surfactants with odd numbered alkyl chains are all endothermic and tend to become more endothermic. The pronounced even/odd effect in DeltaHmic is discussed with respect to the "donor-acceptor" interaction.     

Accurate local spin-polarized exchange potential: Reconciliation of generalized Slater and Kohn–Sham methods

Using simple physical arguments, a local spin-polarized exchange potential, V_xσ, is constructed from the single-particle Hartree–Fock (HF ) potentials (generalized Slater method) that reduces to the usual Kohn–Sham (KS ) result in the uniform gas limit. Numerical results for 10 closed subshell atoms demonstrate that the total energy calculated employing this V_xσ is closer to the exact KS results than those of other standard exchange approximations with electron densities and highest occupied orbital eigenvalues that closely approximate the HF results.     

化学键合吸附剂的合成及吸附行为

在无定型硅胶上化学键合十八烷基三氯硅烷，键合率17%-20％，粒度5μm-10μm，以此键合的吸附剂可有效地吸附香烟烟气中的焦油、亚硝胺，吸附率分别为15%-18％和37%-43％，研究了化学键合吸附剂的粒度和加入量对吸附性能的影响。     

超高交联吸附树脂吸附对硝基苯乙酮的热力学研究

比较两种超高交联聚苯乙烯吸附树脂NJ-8、AM-1与Amberlite XAD-4(以下简称XAD-4)对对硝基苯乙酮的静态吸附行为，根据吸附等温线研究了吸附热力学性质．在298～318K和研究的浓度范围内，NJ-8，AM-1、XAD-4对对硝基苯乙酮的吸附平衡数据符合Freundlich吸附等温方程．结果表明：吸附为放热过程，适当降低温度有利于吸附．计算了对硝基苯乙酮在NJ-8，AM-1、XAD-4树脂上的吸附焓变、自由能变，吸附熵变．对吸附行为作了合理的解释。     

后交联型St-DVB大孔吸附树脂对低级醇类的吸附性能研究

分别在静态和动态条件下研究了Friedel—Crafs后交联型聚苯乙烯-二乙烯基苯(St-DVB)大孔吸附树脂对水溶液中多种低级一元醇的吸附性能，测定静态吸附等温线和动态吸附曲线，并分别按照Langmuir和Freundlich模型进行拟合．结果显示，树脂对水中低浓度低级一元醇的吸附过程属于放热的物理吸附过程，树脂吸附能力随着一元醇碳原子数的增加，即分子内疏水基团质量的增加而增加；树脂对直链醇的吸附能力稍强于同分异构的支链醇．     

LC–MS Determination and Pharmacokinetic Study of a Novel Sulfonylurea: Potential Hypoglycemic Agent in Rat Plasma

To support preclinical pharmacokinetic investigation of 1-[4-[2-(4-bromobenzene-sulfonaminoethyl)phenylsufonyl]-3-(trans-4-methylcyclohexyl)urea (G004), a rapid, sensitive and specific high-performance liquid chromatography–electrospray ionization mass spectrometry (LC–ESI-MS) method was developed and validated. Glibenclamide was employed as internal standard. After liquid–liquid extraction the analyte was analyzed on a Kromasil C₁₈ column (150 × 2.0 mm i.d.) with a mobile phase consisted of acetonitrile–water (0.05% acetic acid), 30:70 (v/v). The flow rate was 0.2 mL min⁻¹. Detection was performed on a quadrupole mass spectrometer using an electrospray ionization interface and the selected-ion monitoring (SIM) mode. The retention time was about 3.5 and 4.2 min for Glibenclamide and G004, respectively. The assay was linear over the concentration range of 2.0–500.0 ng mL⁻¹. Extraction Recovery of G004 in rat plasma was more than 87%. The intra- and inter-assay precision was lower than 11.5% (CV). This validated method was successfully applied to the pharmacokinetics of G004 in rats.