Phonon Dispersion in Polypyrrole

A study of the normal modes of vibration and their dispersion in polypyrrole (PPY) based on the Urey-Bradley force field is reported. It gives a fuller interpretation of previously reported FTIR spectra. Characterstic features of dispersion curves, such as regions of high density-of-states, repulsion, and character mixing of dispersive modes, are discussed. Predictive values of heat capacity as a function of temperature are reported.     

DLTS and in situ C–V analysis of trap parameters in swift 50 MeV Li3+ ion-irradiated Ni/SiO2/Si MOS capacitors

Ni/SiO₂/Si MOS structures were fabricated on n-type Si wafers and were irradiated with 50 MeV Li³⁺ ions with fluences ranging from 1×10¹⁰ to 1×10¹² ions/cm². High frequency C–V characteristics are studied in situ to estimate the build-up of fixed and oxide charges. The nature of the charge build-up with ion fluence is analyzed. Defect levels in bulk Si and its properties such as activation energy, capture cross-section, trap concentration and carrier lifetimes are studied using deep-level transient spectroscopy. Electron traps with energies ranging from 0.069 to 0.523 eV are observed in Li ion-irradiated devices. The dependence of series resistance, substrate doping and accumulation capacitance on Li ion fluence are clearly explained. The study of dielectric properties (tan δ and quality factor) confirms the degradation of the oxide layer to a greater extent due to ion irradiation.     

Quantification of Major Bioactive Constituents,Antioxidant Activity,and Enzyme Inhibitory Effects of Whole Coffee Cherries (Coffea arabica) and Their Extracts

Coffee cherry is a rich source of chlorogenic acids (CGAs) and caffeine. In this study we examined the potential antioxidant activity and enzyme inhibitory effects of whole coffee cherries (WCC) and their two extracts on α-amylase, α-glucosidase and acetylcholinesterase (AChE) activities, which are targets for the control of diabetes and Alzheimer’s diseases. Whole coffee cherry extract 40% (WCCE1) is rich in chlorogenic acid compounds, consisting of a minimum of 40% major isomers, namely 3-caffeoylquinic acids, 4-caffeoylquinic acids, 5-caffeoylquinic acids, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic acid, 4-feruloylquinc acid, and 5-feruloylquinc acid. Whole coffee cherry extract 70% (WCCE2) is rich in caffeine, with a minimum of 70%. WCCE1 inhibited the activities of digestive enzymes α-amylase and α-glucosidase, and WCCE2 inhibited acetylcholinesterase activities with their IC₅₀ values of 1.74, 2.42, and 0.09 mg/mL, respectively. Multiple antioxidant assays—including DPPH, ABTS, FRAP, ORAC, HORAC, NORAC, and SORAC—demonstrated that WCCE1 has strong antioxidant activity.     

Synthesis and halocyclization of 3-cyano-4,6-dimethyl-2-pyridone allyl derivatives

Chemistry of Heterocyclic Compounds - The sequence of condensation, alkylation, and halocyclization reactions during the synthesis of the target 2,3-dihydro[1,3]oxazolo[3,2-a]-pyridinium salts was...     

Role of Cu-doping in CdTe thin films: Experiments and simulations

Due to its outstanding physical properties, CdTe is used to fabricate high efficiency solar cells. However, its high work function poses a challenge, and hence, to fabricate an efficient CdTe-based solar cell, Cu-doping may be useful. Here, we present the role of temperature-dependent Cu-doping in radio frequency sputter-deposited CdTe films and the related changes occurring in their optical, electrical, structural and microstructural properties. For instance, Cu-doping at different temperatures leads to an increase in the grain size and a reduction in the optical reflectance with increasing temperature. In addition, Kelvin probe force microscopy measurements reveal that the work function is found to be smaller corresponding to the annealing temperature of 473 K, whereas resistivity measurements show that it decreases with increasing temperature (the lowest value of resistivity is found to be 1.8 × 10⁻² Ω-cm). To understand the electronic structure of CdTe before and after Cu-doping, we have carried out first-principles density functional theory (DFT) simulation, which reveals a strong hybridization among Cu, Cd and Te atoms. This study paves the way to fabricate efficient Cu-doped CdTe-based solar cells.     

Fragmentation patterns of newly isolated cassane butenolide diterpenes and differentiation of stereoisomer by tandem mass spectrometry

Different stereoisomers of active molecules often cause different physiological responses and hence pose a challenge for their identification. This study involves perceptive fragmentation behavior of newly isolated cassane butenolides, caesalpinolide A [1] and caesalpinolide B [2] (epimeric at the hemiketal position) by tandem MS. The electrospray ionization-mass spectrometry (ESI-MS)/collision-induced dissociation (CID; ESI-MS(2) and ESI-IT-MS(n)) were investigated. The effect of orientations of hemiketal hydroxyl at C-12 was clearly observed in the mass spectrum. Tandem mass spectra of 1, 1(A) or 2, 2(A) show stereospecific fragmentation resulting in significant abundance dissimilarity of [MH - H(2)O](+) as well as differences in fragmentation pathway. Both of these pathways seem to be influenced by the stereochemistry of the molecule. The differentiation can be clearly visualized from the [M + H - H(2)O](+)/[M + H](+) ratio of the two isomers where beta-isomer 2 was found to be five times higher than that of alpha-isomer 1 in full scan liquid chromatography-electrospray ionization mass spectrometry(LC-ESI-MS). In high-energy CID, the mass fingerprint of 1, 2, 1(A), and 2(A) was found to be different from one another.     

A photodimerization approach to crosslink and functionalize microgels

Microgels were prepared within reverse micelles via photocrosslinking. Gelation resulted from the [2 + 2] photodimerization reaction of nitrocinnamoyl (NC) groups on multi-arm polyethylene glycol (PEG) or gelatin. Because of the potential for biomedical and chemical applications, immobilization capacity within the microgels was investigated. Quantum dots (QDs), for example, share a similar size scale with proteins and can be physically trapped within the microgels. In addition, the optoelectronic properties of QDs could be utilized for analytical, imaging, and therapeutic purposes. Small molecules and recognition sequences (e.g. biotin) can also be covalently immobilized within the microgel networks through the photodimerization reaction. In the presence of biotin-PEG-NC, the resulting microgels added to streptavidin-coated plates. The microgel properties such as biodegradability and degree of swelling may be engineered for particular applications including targeted monitoring and controlled drug delivery systems.