Considering the effect of different arrangements of pentagons on density of states of capped carbon nanotubes

We have used a non-equilibrium surface Green's function matching formalism combined with a tight-binding Hamiltonian to consider the effect of different arrangements of pentagon rings on localization of density of states at the tip regions of semi-infinite capped carbon nanotubes. The transfer matrixes are obtained by an iterative procedure. The results demonstrate that the positions of the peaks near Fermi energy are remarkably affected by the relative locations of pentagons. It is observed that in thin nanotubes, carbon atoms belonging two neighboring pentagon rings have significant contribution in the localized states near fermi energy. From our calculations, it turns out that the metallic or semiconducting behavior of capped nanotubes in the tip regions depends on the metallic or semiconducting nature of their nanotube stems.     

High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties

We have performed a set of first-principles simulations to consider the possible phase transitions in molecular crystals of HCN under high pressure. Our calculations reveal several transition paths from the orthorhombic phase to tetragonal and then to triclinic phases. The transitions from the orthorhombic to the tetragonal phases are of the second order, whereas those from the tetragonal to the triclinic phases turn out to be of the first-order type and characterized by an abrupt decrease in volume. Our calculations show that, by adjustment of the temperature and pressure of the HCN molecular crystal, novel layered and polymeric crystals with insulating, semiconducting or metallic properties can be found. Based on our simulation results, two different crystal formation mechanisms are deduced. The stabilities of the predicted structures at ambient pressure are further assessed by performing phonon or MD simulations. In addition, the electron transport properties of the predicted polymers are obtained using the non-equilibrium Green's function technique combined with density functional theory. The results show that the polymers have metallic-like I-V characteristics.     

Regioselective Synthesis of Para‐Bromo Aromatic Compounds

Reaction of substituted benzene rings with N‐bromophthalimide, under neutral conditions, gave the corresponding bromo derivatives with a preference for the formation of the para bromo isomer over the ortho isomer. The simple work‐up procedure minimizes loss of product and the yields are good.     

New reagent for a one-step synthesis of gem-chloronitro compounds from oximes

The use of chlorine bleach (5% NaOCl) for the halogenation-oxidation of oximes to gem-chloronitro compounds is reported. Chlorine bleach afforded satisfactory yields when employed alone either at room temperature or under ultrasonic irradiation.     

Effect of citric acid concentration as emulsifier on perovskite phase formation of nano‐sized SrMnO3 and SrCoO3 samples

In this study the effects of citric acid concentration, used as organic emulsifier, on the perovskite phase formation of the nano strontium manganite or cobaltite samples were studied. Stoichiometric perovskites in the absence and presence of citric acid were prepared by drying a solution containing molar ratio of Sr(NO₃)₂/Mn(NO₃)₂·4H₂O and Sr(NO₃)₂/Co(NO₃)₂·6H₂O = 1 followed by calcination at 900 °C for 5 h. Citric acid concentration, selected to be 0.0, 0.3, 0.6, 1.0, 1.3, 2.5 and 5 times of the total number of moles of the nitrate ions. The results revealed that increase in the citric acid concentration, larger than number of moles of the nitrate ions equivalent, deteriorates the perovskite phase formation. Instead, a new phase of carbonates and metal oxides are appeared. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

A New Eigen-Structure Based DOA Estimation Method for Wideband Coherent Signals

Wireless Personal Communications - A new Direction of arrival (DOA) estimation method for wideband coherent sources is presented in this paper. This method does not require any prior knowledge of...     

Electron transport through carbon nanotube intramolecular heterojunctions with peptide linkages

We present a systematic analysis of electron transport characteristics of carbon nanotube (CNT) intramolecular heterojunctions with peptide linkages, MM, SS, SM1, and SM2 where M and S stand for metallic and semiconducting CNT electrodes, respectively. Our theoretical investigations show that the incorporation of peptide linkages and their associated dipole moments play an important role in determining the electron transport characteristics and lead to materials with unique properties, such as Schottky-like behavior. Furthermore, we show that the Schottky-like behavior is observed in our SM1 junction but not in the SM2 junction because of the different effects that arise from both the direction and strength of their dipole moments. We believe that our results will pave the way towards the design and implementation of various electronic logic functions based on carbon nanotubes for applications in the field of nanoelectronics.     

Simple and Highly Efficient Catalytic Thiocyanation of Aromatic Compounds in Aqueous Media

Two simple, mild, and efficient procedures for the thiocyanation of N‐heterocycles, substituted anilines (electron‐rich and electron‐deficient), and N‐substituted aromatic amines at room temperature are reported (Table 3). The first uses H₂O₂ as pollution‐free oxidant and the second H₅IO₆; both with the reagent potassium thiocyanate in H₂O as solvent. These procedures provided the target thiocyanates after a short reaction time in good to excellent yields and high regioselectivity.     

One-pot synthesis of 2-amino-3-cyanopyridines and hexahydroquinolines using eggshell-based nano-magnetic solid acid catalyst via anomeric-based oxidation

Research on Chemical Intermediates - In the present research, the eggshell as a hazardous waste by European Union regulations was converted to a valuable catalyst, namely nano-Fe3O4@(HSO4)2. The...