Microscopic solvation of a lithium atom in water-ammonia mixed clusters: solvent coordination and electron localization in presence of a counterion

The microsolvation structures and energetics of water-ammonia mixed clusters containing a lithium atom, i.e., Li(H(2)O)(n)(NH(3)), n = 1-5, are investigated by means of ab initio theoretical calculations. Several structural aspects such as the solvent coordination to the metal ion and binding motifs of the free valence electron of the metal are investigated. We also study the energetics aspects such as the dependence of vertical ionization energies on the cluster size, and all these structural and energetics aspects are compared to the corresponding results of previously studied anionic water-ammonia clusters without a metal ion. It is found that the Li-O and Li-N interactions play a very important role in stabilizing the lithium-water-ammonia clusters, and the presence of these metal ion-solvent interactions also affect the characteristics of electron solvation in these clusters. This is seen from the spatial distribution of the singly occupied molecular orbital (SOMO) which holds the ejected valence electron of the Li atom. For very small clusters, SOMO electron density is found to exist mainly at the vicinity of the Li atom, whereas for larger clusters, it is distributed outside the first solvation shell. The free dangling hydrogens of water and ammonia molecules are involved in capturing the SOMO electron density. In some of the conformers, OH{e}HO and OH{e}HN types of interactions are found to be present. The presence of the metal ion at the center of the cluster ensures that the ejected electron is solvated at a surface state only, whereas both surface and interiorlike states were found for the free electron in the corresponding anionic clusters without a metal ion. The vertical ionization energies of the present clusters are found to be higher than the vertical detachment energies of the corresponding anionic clusters which signify a relatively stronger binding of the free electron in the presence of the positive metal counterion. The shifts in different vibrational frequencies are also calculated for the larger clusters, and the results are discussed for some of the selective modes of water and ammonia molecules that are directly influenced by the location and hydrogen bonding state of these molecules in the clusters.     

Incorporation of biotransformed silver nanoparticles in plant polysaccarides resin and their effect on sustained drug release

The intension of current study was to determine antibacterial and drug releasing capacity of green synthesized silver nanoparticles (AgNps) with Moringa oleifera resin in the presence of Montelukast sodium and Ibuprofen. This plant gum is economic, easily available, biodegradable, safe and potential tablet binder. There was no significant study reported on the incorporation of green synthesized silver nanoparticle with plant resin in drug release. The aqueous extract of Clerodendron phlomoides was used for the bioreduction of silver nanoparticles as well as a capping agent. This green synthesized AgNps was observed in UV at 489 nm due to the SPR (Surface Plasmon Effect) effect, and the presence of protein and polyol compounds was identified by FTIR. The crystalline structure of AgNps was analyzed by XRD, elemental silver composition was measured by EDAX, morphological structure and size was revealed by SEM and TEM analysis. The antibacterial effect of green synthesized AgNps was analyzed by zone of inhibition method. Silver nanoparticles incorporated in M. oleifera plant resin and its functional groups and thermal degradation properties were characterized by FTIR and TGA, respectively. The drug release properties of the AgNps incorporated with plant resin were evaluated for the sustained release and compared with raw plant gum without AgNps consistency.     

Determination of Heraclenin and Heraclenol in Heracleum candicans D.C. by TLC

A simple TLC method has been developed for the simultaneous determination of heraclenin and heraclenol in the roots of Heracleum candicans D.C. The analytes were separated on silica gel F₂₅₄ plates with toluene:ethyl acetate (7:3) and scanned using densitometry at 366 nm. The method was validated in terms of precision, repeatability and accuracy. The linear range for heraclenin was found to be 4 - 10 μg per spot with correlation coefficient of 0.997 while for heraclenol it was 1–5 μg per spot with a correlation coefficient of 0.985. The two compounds were quantified in different samples of H. candicans and were found to be present in the range of 1.02 – 1.36% and 0.29 – 0.43% w/w. The method was found to be very simple, accurate, precise and economical and can be used for routine quality control.     

Stable quasiperiodic icosahedral states

The discovery of icosahedral quasicrystals five years ago, has challenged the validity of the well-known conjecture that the ground state of a system of particles interacting via short-range forces is always crystalline at absolute zero. We have calculated the classical cohesive energies and pair distribution functions of a large class of monatomic icosahedral structures, interacting via the Lennard-Jones (LJ) and the Square-Well (SW) potentials. For the SW potential, we have found an icosahedral phase, with lower enthalpy than the BCC, FCC and HCP phases. The phase is robust with respect to small changes in the potential, pressure and even structure, and transforms to the BCC phase above a critical pressure. Our results suggest that icosahedral ground states may indeed be possible for a class of potentials with Friedel-like oscillations, whose extremal positions satisfy geometric constraints favoring icosahedral order.     

Excess thermodynamic properties of binary liquid mixtures containing dimethylsulfoxide at 30°C

The exess volumes of mixing of dimethylsulfoxide with n-, sec- and tertbutylamine, n-pentylamine, n-hexylamine, n-heptylamine, n-octylamine and cyclohexylamine have been measured as a function of composition at 30°C by a dilatometric method. For all amines V^E values are negative over the entire mole fraction range. The results are attributed to the interaction between unlike molecules.     

A New,Convenient Method for Determination of Mangiferin,an Anti-Diabetic Compound,in Mangifera indica L.

JPC – Journal of Planar Chromatography – Modern TLC - A simple, precise, and rapid HPTLC method has been established for quantitative determination of the bioactive marker compound...     

A ToF-MS with a Highly Efficient Electrostatic Ion Guide for Characterization of Ionic Liquid Electrospray Sources

We report on the development of a time-of-flight (ToF) mass spectrometer with a highly efficient electrostatic ion guide for enhancing detectability in ToF mass spectrometry. This 65-cm long ion guide consists of 13 cascaded stages of Einzel lens to collect a large fraction of emitted charges over a wide emission angle and energy spread for time-of-flight measurements. Simulations show that the ion guide can collect 100% of the charges with up to 23° emission half-angle or 30% energy spread irrespective of their specific charge. We demonstrate this ion guide as applied to electrospray ion sources. Experiments performed with tungsten needle electrospraying the ionic liquid EMI-BF₄ showed that up to 80% of the emitted charges could be collected at the end of the flight tube. Flight times of monomers and dimers emitted from the needles were measured in both positive and negative emission polarities. The setup was also used to characterize the electrospray from microfabricated silicon capillary emitters and nearly 30% charges could be collected even from a 40^° emission half-angle. This setup can thus increase the fraction of charge collection for ToF measurement and spray characteristics can be obtained from a very large fraction of the emission in real time.      

High-performance thin-layer chromatography densitometric method for the simultaneous determination of three phenolic acids in Syzygium aromaticum (L.) Merr. & Perry

A simple, precise, and rapid high-performance thin-layer chromatographic (HPTLC) method has been developed for the simultaneous determination of 3 phenolic acids, i.e., gallic acid, caffeic acid, and syringic acid, in the dried buds of Syzygium aromaticum, commonly known as clove. HPTLC was performed on silica gel 60F254 plates with toluene-ethyl acetate-formic acid (8 + 2 + 1) mobile phase and densitometric scanning at 280 nm. The method was validated for selectivity, linearity, precision, and repeatability. Instrumental precision coefficient of variation (CV) was 0.88, 0.93, and 0.98% and repeatability of the method (CV) was 0.76, 0.64, and 0.69% for gallic acid, caffeic acid, and syringic acid, respectively. The linear concentration ranges were 400-3200 ng/spot with a correlation coefficient of 0.993 for gallic acid, 440-3520 ng/spot with a correlation coefficient of 0.994 for caffeic acid, and 400-4000 ng/spot with a correlation coefficient of 0.993 for syringic acid. The average recoveries of gallic acid, caffeic acid, and syringic acid were 96.3, 95.7, and 92.4%, respectively. Gallic acid, caffeic acid, and syringic acid were present at levels of 1.58, 0.06, and 0.05% (w/w), respectively, in S. aromaticum. This method is simple, accurate, precise, and economical and can be used for routine quality control.