Structural and optical characterization of CdS nanoparticles prepared by chemical precipitation method

In the present study we have synthesized CdS semiconducting quantum dots by the chemical precipitation method using Thioglycerol as the capping agent. X-ray powder diffraction (XRD) and transmission electron microscopy (TEM) are employed to characterize the size, morphology and crystalline structure of the as-prepared material. The synthesized QPs have a mixture of cubical and hexagonal crystal symmetry with 12 nm average diameter. Ultraviolet-visible (UV-vis) absorption spectroscopy is used to calculate the band gap of the material and blue shift in absorption edge. Confinement of the optical phonon modes in the QPs is studied by Raman spectroscopy, while FTIR for identification of chemical bonds in the nanomaterial. Multiple cadmium and sulphur defects were observed by employing the photoluminescence (PL) method.     

Enhanced depolarization temperature in 0.90NBT–0.05KBT–0.05BT ceramics induced by BT nanowires

The depolarization temperature (T_d) of piezoelectric materials is an important figure of merit for their application at elevated temperatures. This study focuses on the effect of BaTiO₃ (BT) nanowires on T_d and piezoelectric properties of morphotropic-phase-boundary 0.90NBT–0.05KBT–0.05BT ceramics. The results reveal that BaTiO₃ nanowires can pin the domain wall, leading to the increase of coercive field (E_c) from 21.06 kV/cm to 34.99 kV/cm. The T_d value of 0.90NBT–0.05KBT–0.05BT ceramics can be enhanced approximately 20 °C when using BT nanowires instead of BT solution as the raw material. Meanwhile, at the same polarization conditions, the piezoelectric constant of the ceramic added BT nanowires (172 pC/N) is decreased but still remains a larger value compared with those of other lead-free ceramics. The results imply that the addition of BT nanowires into NBT–KBT is a very effective route to improve T_d.     

1-(2′,2′,2′-Trifluoroethyl)-4-phosphopyrazoles: Synthese et Etude Spectroscopique ir et RMN 1H, 13C, 19F,et 31P

Seven new 1-fluorinated-4-phosphopyrazoles 2 have been prepared in 60–94% yield by cyclization of N-(2′,2′,2′-trifluoroethyl) phosphonyl β-hydrazones 1 with triethyl orthoformate in the presence of acetic acid. The IR data, the ¹H, ¹³C, ¹⁹F, ³¹P chemical shifts and coupling constants of the compounds 2 are reported.     

Silver Nanoparticles in Polyacrylamide and Hyperbranched Polyamine Matrix

Silver nanoparticles have been prepared in a polyacrylamide (PA) matrix, as well as in the presence of a hyperbranched polyamine/polyacrylamide combined system (HB‐PA) by using a reductive technique. The stability of colloidal solution of silver nanoparticles is higher (5 months) in combined matrix compared to PA alone (4 months). The prepared silver nanoparticles were characterized by different spectroscopic and analytical techniques such as FTIR, UV‐visible, X‐ray diffraction, TEM etc. TEM and XRD studies confirmed the formation of well‐dispersed nanoparticles with an average size of 9.91 nm and 8.5 nm for PA and HB‐PA matrices, respectively. The antibacterial activity of silver nanoparticles in both the matrices was tested against Bacillus Subtilis bacteria by using the diffusion disc technique. The result shows that the antibacterial activity of the active agent, Ag(0) is a little higher in the case of HB‐PA system. The dielectric constant of the matrices decreases with an increase in frequency, but the values increase with an increase of concentration of silver nanoparticles in PA matrix.     

Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect

This work presents a theoretical insight into the variation of the site-specific intermolecular hydrogen-bonding （HB）, formed between C=O group of fluorenone （FN） and O-H groups of methanol （MeOL） molecules, induced by both the electronic excitation and the bulk solvent effect. Through the calculation of molecular ground- and excited-state properties, we not only demonstrate the characters of HB strengthening induced by electronic excitation and the bulk solvent effect but also reveal the underlying physical mechanism which leads to the HB variation. The strengthening of the intermolecular HB in electronically excited states and in liquid solution is characterized by the reduced HB bond-lengths and the red-shift IR spectra accompanied by the increasing intensities of IR absorption corresponding to the characteristic vibrational modes of the O-H and C--O stretching. The HB strengthening in the excited electronic states and in solution mainly arises from the charge redistribution of the FN molecule induced by the electronic excitation and bulk solvent instead of the intermolecular charge transfer. The charge redistribution of the solute molecule increases the partial dipole moment of FN molecule and the FN-MeOL intermolecular interaction, which subsequently leads to the HB strengthening. With the bulk solvent effect getting involved, the theoretical IR spectra of HBed FN-MeOL complexes agree much better with the experiments than those of gas-phase FN-MeOL dimer. All the calculations are carried out based on our developed analytical approaches for the first and second energy derivatives of excited electronic state within the time-dependent density functional theory.     

Efficient Prins cyclization in environmentally benign method using ion exchange resin catalyst

Abstract

Amberlyst-15^® (H⁺) resin catalyzes efficient one-pot solvent free Prins cyclization of an aldehyde and a homoallylic alcohol to yield dihydropyrans and 4-hydroxytetrahydropyrans. The products, which display interesting olfactory property, are obtained under mild condition and by simple work up. The recovered resin can be used repeatedly .     

Modelling phenolic and technological maturities of grapes by means of the multivariate relation between organoleptic and physicochemical properties

The ripeness of grapes at the harvest time is one of the most important parameters for obtaining high quality red wines. Traditionally the decision of harvesting is to be taken only after analysing sugar concentration, titratable acidity and pH of the grape juice (technological maturity). However, these parameters only provide information about the pulp ripeness and overlook the real degree of skins and seeds maturities (phenolic maturity). Both maturities, technological and phenolic, are not simultaneously reached, on the contrary they tend to separate depending on several factors: grape variety, cultivar, adverse weather conditions, soil, water availability and cultural practices. Besides, this divergence is increasing as a consequence of the climate change (larger quantities of CO₂, less rain, and higher temperatures).     

Intermolecular interactions of formic acid with benzene: Energy decomposition analyses with ab initio MP2 and double‐hybrid density functional computations

The intermolecular interactions of formic acid (HCOOH) with benzene (C₆H₆) have been investigated using localized molecular orbital energy decomposition analyses (LMO‐EDA) with ab initio MP2 and several double‐hybrid density functionals. The molecular geometries of five HCOOH…C₆H₆ complexes and corresponding benchmark total interaction energies at the CCSD(T)/CBS level are taken from literature (Zhao et al., J. Chem. Theory Comput. 2009, 5, 2726). According to the results of LMO‐EDA with the MP2 method, the dispersion energies are found to be as important as the electrostatic energies for the total interaction energies of the five HCOOH…C₆H₆ complexes. Based on LMO‐EDA with the double‐hybrid density functionals of B2PLYP, B2K‐PLYP, B2T‐PLYP, and B2GP‐PLYP computations, two new parameters for the framework of B2PLYP are extrapolated. These two new parameters are tested with other 10 complexes involving C₆H₆ (Crittenden, J. Phys. Chem. A 2009, 113, 1663), and they perform well on predicting the corresponding total interaction energies. Interestingly, these two new parameters for the framework of B2PLYP also perform well on the noncovalent complexation energies database (NCCE31/05) developed by Truhlar's group (Zhao and Truhlar, J. Phys. Chem. A 2005, 109, 5656). Therefore, these two new parameters appear to be suitable for investigating the noncovalent interactions, and they are denoted as B2N‐PLYP, where N stands for the noncovalent interaction. This study is expected to provide new insight into the derivation of double‐hybrid density functionals for studying the noncovalent interactions. © 2013 Wiley Periodicals, Inc.     

Optical and Electronic Properties of Different Kinds of Water‐Soluble Porphyrin Films

Water‐soluble porphyrin‐porphyrin and porphyrin‐CdSe nanoparticle monolayer films were self‐assembled on different substrates. The influence of substrates, types of films, and heat treatment temperature on fluorescence of different kinds of porphyrin films was investigated. The SEM images showed the formation of monolayer films on porous alumina foil. The films assembled on porous alumina foil possessed higher fluorescence intensity and thermal stability. The result of conductance measurement indicated that the interaction of trimethylamidophenylporphyrin iodide (TAPPI) molecules with hydroxyl groups on porous alumina foil was weakened after CdSe nanoparticles assembled with TAPPI.