噻二嗪衍生物的合成及Pb^(2+)在水/1,2-二氯乙烷界面转移的电化学性质(英文)

The transfer of Pb2+ facilitated by interfacial complexation with 5-(4-phenoxyphenyl)-6H-1,3,4-thiadiazin-2-amine(PPTA) at the polarized water/1,2-dicholoroethane(1,2-DCE) interface was investigated by cyclic voltammetry.We synthesized the thiadiazine derivative,PPTA,firstly.The transfer was performed at different metal concentrations and scan rates,and the obtained voltammetric transfer peaks toward Pb2+ ion over other divalent cations(Zn2+,Co2+,Ni2+,Cd2+,Hg2+,and Cu2+) were reversible.The dependence of the half-wave potentials of the Pb2+ ion on the concentration of PPTA in the organic phase indicates that the ion transfer is facilitated by the formation of 1:2(metal:ligand) complex in the organic phase with the association constant(lgβ2) of(17.1±0.2).

Kopsia Singapurensis提取物对酸性介质中低碳钢的缓蚀效应(英文)

The influence of the alkaloid extract of Kopsia singapurensis on the corrosion behavior of mild steel (MS) in 1 mol·L-1 HCl and 1 mol·L-1 H2SO4 was studied using electrochemical techniques, viz., potentiodynamic polarization and AC impedance. The experimental results clearly show that the plant extract effectively inhibits corrosion in both acid media and the inhibition efficiency obtained from the electrochemical techniques is in good agreement. Furthermore, the polarization technique indicates that the extract acts as an anodic type inhibitor in HCl and as a mixed type in H2SO4. Scanning electron microscopy (SEM) was carried out to examine the surface morphological changes of metal specimens in both the inhibited and uninhibited solutions. SEM images show the formation of an adsorbed layer over the metal surface by the inhibitor molecule. The presence of alkaloidal constituents in the plant extract was confirmed by Fourier transform infrared (FTIR) spectroscopy and chemical analysis.

Quantifying Electronic Effects in QM and QM/MM Biomolecular Modeling with the Fukui Function

Multi-scale quantum-mechanical/molecular-mechanical(QM/MM) and large-scale QM simulation provide valuable insight into enzyme mechanism and structure-property relationships. Analysis of the electron density afforded through these methods can enhance our understanding of how the enzyme environment modulates reactivity at the enzyme active site. From this perspective, tools from conceptual density functional theory to interrogate electron densities can provide added insight into enzyme function. We recently introduced the highly parallelizable Fukui shift analysis(FSA) method, which identifies how frontier states of an active site are altered by the presence of an additional QM residue to identify when QM treatment of a residue is essential as a result of quantum-mechanically affecting the behavior of the active site. We now demonstrate and analyze distance and residue dependence of Fukui function shifts in pairs of residues representing different non-covalent interactions. We also show how the interpretation of the Fukui function as a measure of relative nucleophilicity provides insight into enzymes that carry out S_N2 methyl transfer. The FSA method represents a promising approach for the systematic, unbiased determination of quantum mechanical effects in enzymes and for other complex systems that necessitate multi-scale modeling.

水溶液中两亲药物盐酸异丙嗪-表面活性剂体系的胶束化行为(英文)

The behavior of the mixed amphiphilic drug promethazine hydrochloride(PMT) and cationic as well as nonionic surfactants was studied by tensiometry.The cmc values of the PMT-surfactant systems decrease at a surfactant mole fraction of 0.1 and it then becomes constant.The critical micelle concentration(cmc) values are lower than the ideal cmc(cmc*) values for PMT/TX-100,PMT/TX-114,PMT/Tween 20,and PMT/Tween 60 systems.For the PMT/Tween 40,PMT/Tween 80,PMT/CPC,and PMT/CPB systems the cmc values are close to the cmc* values.This indicates that PMT forms mixed micelles with these surfactants by attractive interactions.The surface excess(Γmax) decreases in the presence of surfactants.The rigid structure of the drug makes adsorption easier and the contribution of the surfactant at the interface decreases.The interaction parameters βm(for the mixed micelles) and βσ(for the mixed monolayer) are negative indicating attraction among the mixed components.

杀虫剂二嗪农杀虫剂二嗪农、克瘟散、毒死蜱和对硫磷在B_(36)N_(36)纳米笼及其掺Fe衍生物表面的吸附的DFT研究（英文）

In this work,we used density functional theory with the Tkatchenko and Scheffler method to investigate the adsorption of diazinon,hinosan,chlorpyrifos,and parathion organophosphorus pesticides on the surface of B36N36nanocage and its Fe doped derivatives.The assessments revealed that van der Waals interaction is a key factor in organophosphate adsorption on the surface of these nanocages as well as overlapping.The results of Fukui indices and atomic partial charges calculations indicated that these pesticides and nanocages act as nucleophile and electrophile,respectively,and the adsorption sites of all four organophosphates on these nanocages are thiophosphate groups,as well as the aromatic ring in diazinon,and the nitro group in parathion.In addition,the calculated adsorption energies yielded the best result for diazinon,and the best Fe doped B_(36)N_(36) derivative for adsorbing organophosphates in aqueous solution is the one in which Fe atom is located in the boron position of the square ring of B_(36)N_(36).