Interaction of ciprofloxacin hydrochloride with sodium dodecyl sulfate in aqueous/electrolytes solution at different temperatures and compositions

Interactions of ciprofloxacin hydrochloride(CPFH)with sodium dodecyl sulfate(SDS)were investigated by conductivity measurement in H2O/electrolyte solutions(NaCl,Na2SO4&Na3PO4)over 298.15–318.15 K temperature range(with 5 K interval)considering the human body temperature.In all cases,two critical micelle concentrations(c*)were observed which are increased in the presence of drug and decreased in the presence of salts enunciating the presence of interaction amongst the studied components.For(CPFH+SDS)system in the presence of salt,the c*values at 303.15 K and I=0.50 mmol·kg^-1 followed the order:CNaCl>CNa2SO4>CNa3PO4.TheΔG1,m0 andΔG2,m0values are found to be negative for all systems that show that the micellization process is thermodynamically spontaneous.For(CPFH+SDS)system in water,theΔHm0&ΔSm0 values reveal that the micellization processes is both entropy dominated in almost all cases.In the occurrence of electrolytes,ΔHm0 andΔSm0 values indicate that micellization processes are both entropy&enthalpy restricted at upper temperature but it becomes totally entropy dependent at higher temperature.The higher positiveΔSm0 values indicate the enhanced hydrophobic interaction in presence of salts.The enthalpy-entropy compensation was determined from the linear relationship betweenΔHm0 andΔSm0 values in every state.Different transfer energies as well as compensation temperature and intrinsic enthalpy were also evaluated and the behaviors were comparable to other biological system.

Synthesis,Crystal Structure and Spectroscopic Properties of 1,2-Benzothiazine Derivatives:An Experimental and DFT Study

1,2-Benzothiazine derivatives methyl 3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e] [1,2]thiazine-3-carboxylate 1,1-dioxide（1） and methyl 2-ethyl-3-hydroxy-4-oxo-3,4-dihydro-2Hbenzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide（2） were synthesized, and characterized by spectroscopic techniques; 1H-NMR and infrared（IR） spectroscopy. Crystals of 1 and 2 were grown by slow evaporation of methanol and ethyl acetate, respectively and their crystal structures were investigated by single-crystal X-ray diffraction analysis. Geometric properties were calculated by the B3 LYP method of density functional theory（DFT） at the 6-31G＋（d） basis set to compare with the experimental data. Simulated properties were found in strong agreement with the experimental ones. Intermolecular forces have also been modeled in order to investigate the strength of packing and strong hydrogen bonding was observed in both compounds 1 and 2. Electronic properties such as Ionization Potential（IP）, Electron Affinities（EA） and coefficients of the highest occupied molecular orbital（HOMO） and the lowest unoccupied molecular orbital（LUMO） of com- pounds 1 and 2 were simulated for the first time.

One-pot Multicomponent Synthesis, Spectroscopy, Crystal Structures and Theoretical Calculations of 3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1H)-pyridinone and 3-Cyano-4-chlorophenyl-6-(4-tolyl)-2(1H)-pyridinone

Pyridinone derivatives are of great interest in medicinal chemistry where they were found to be potent to various diseases. Their metal complexes added more value to their applications. Here, we have synthesized two 2-pyridinone derivatives(3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1 H)-pyridinone and 3-cyano-4-chlorophenyl-6-(4-tolyl)-2(1 H)-pyridinone) using one-pot multicomponent system. They were well characterized using spectroscopic techniques like nuclear magnetic resonance(NMR-1 H & 13 C), Fourier transform infrared(FT-IR) and UV/Vis spectroscopy. The final structures were determined using single-crystal X-ray diffraction technique which helps us to determine their geometries. Density functional theory(DFT) and time-dependent density functional theory(TD-DFT) with suitable basis-sets of calculations have correctly simulated these spectroscopic parameters. The intramolecular charge transfer(ICT) of both substrates has been discussed using natural bond orbital(NBO) technique. Molecular electrostatic potential(MEP) surfaces showed their reactive locations for intermolecular charge transfer. Compared to p-nitroaniline(pNA), both substrates were shown to have substantial molecular hyperpolarizability.

一种高活性、稳定碳载铂钴镍合金的氧还原催化剂（英文）

近年来,质子交换膜燃料电池由于高成本严重阻碍了其商业化进程,而目前催化阴极氧气还原反应最高效的催化剂仍然是昂贵的铂催化剂,因此设计、开发制备少铂、高效、稳定的催化剂是目前此领域研究的热点.本论文利用一种简便的制备方法得到了碳负载的铂钴镍(摩尔比=1:2:2)三元合金纳米颗粒催化剂,这种合金催化剂在改变铂电子结构的同时,大大降低了贵金属铂的用量.电化学测试结果显示这种多元合金催化剂的半波电势与商业铂碳相比提高了约57 m V,而且优于同体系制备的二元合金催化剂和其他组分三元合金催化剂.此外,在酸性电解质溶液中,此催化剂表现出更优异的稳定性.在燃料电池技术领域,这种多元合金催化剂很可能在将来发展成新电催化剂来替代铂材料.