Molecular orbital treatment of the conformations of composite molecules: Phenylthiophenes

A correlative study of the theoretical determination of the conformation of composite molecules is given. Results of EH, M-I-M and $\text{CNDO}\text{2}$ treatments are compared for the model composite systems; 2- and 3-phenylthiophenes. The systematic failure of the EH method reveals its inadequacy for conformational analysis of composite molecules. The transition energies, oscillator strengths and dipole moments of the two isomers, as calculated by the CNDO method, agree satisfactorily with experiment and confirm a planar equilibrium conformation for the studied composite molecules. The total charge distribution calculated by the CNDO method shows an appreciable σ-charge contribution and a comparatively small charge-transfer contribution. The formal σ-charges on the atoms of the two isomers are shown to be polarized in a direction opposed to that of the π-polarization. The molecular orbitals of the two isomers are found to possess similar nodal properties which indicates that the extent of cross conjugation in the 3-phenyl isomer is very limited.     

Prediction of molecular weight and density of n-alkanes (C6-C44)

Heavy n-alkanes and their mixtures were characterized by high temperature-simulated distillation using gas chromatography with a capillary column. In this work, the atmospheric boiling point is determined by the HT-SimDis GC method. In this study, molecular weights and density of n-alkanes were evaluated with this method by using retention times and normal boiling points as input data. ASTM D2887 calibration mixture containing 17 n-alkanes in the C₆-C₄₄ range were used for qualitative analyses. Retention times (t_R) of n-alkanes were measured with this method. The other input data that normal boiling points (T_b) and molecular weight (M) had been taken in the literature. Experimental densities (at 20 °C) of n-alkanes were obtained from API Research Projects. Empirical molecular weight and density correlations were developed by using the nonlinear and multiple regressions with correlation coefficients. The results of calculations were compared with experimental data. Normal boiling point predictions were obtained as an average absolute deviation of 1.07%. Molecular weight and density results were evaluated as average absolute deviations of 0.68% and 0.21%, respectively.     

Visualisation of an ultrafiltration membrane by non-contact atomic force microscopy at single pore resolution

Non-contact atomic force microscopy (AFM) has been used to investigate the furface pore structure of a polyethersulfone ultrafitration membrane of specified molecular weight cut off (MWCO) 25 000 (ES625, PCI Membrane Systems). Excellent images at up to single pore resolution were obtained. This is the first time that AFM images of a membrane at such high resolution have been presented. Analysis of the images gave a mean pore size of 5.1 nm with a standard deviation of 1.1 nm. The results have been compared to previously published studies of membranes of comparable MWCO using contact AFM and electron microscopy. Non-contact AFM is a powerful means of studying the surface pore characteristics of ultrafiltration membranes.     

Chemical modification of silica gel with synthesized new Schiff base derivatives and sorption studies of cobalt (II) and nickel (II)

In this study, three Schiff base ligands and their complexes were synthesized and characterized by infrared spectroscopy (IR), thermogravimetric analyses (TGA), nuclear magnetic resonance (NMR), elemental analysis and magnetic susceptibility apparatuses. Silica gel was respectively modified with Schiff base derivatives, (E)-2-[(2-chloroethylimino)methyl]phenol, (E)-4-[(2-chloroethylimino)methyl]phenol and N,N′-[1,4-phenilendi(E)methylidene]bis(2-chloroethanamine), after silanization of silica gel by (3-aminopropyl)trimethoxysilane (APTS) by using a suitable method. Characterization of the surface modification was also performed with IR, TGA and elemental analysis. The immobilized surfaces were used for Co(II) and Ni(II) sorption from aqueous solutions and values of sorption were detected by atomic absorption spectrometer (AAS).     

Deposition of quaternary sputtered CIGS nanorods via glancing angle deposition

Nanostructured materials have become an attractive alternative to their thin film and bulk counterparts in photovoltaic and photoconductivity research. This is mainly attributed to their superior optical and electrical properties. Light trapping in vertically aligned nanostructures results in high optical absorption and provides enhanced carrier collection by utilizing a fully depleted p–n‐junction between the anode and cathode via an isolated ”capping” construction. The combination of these two features can potentially lead to the development of high efficiency nanostructured devices including solar cells, photodiodes, and photodetectors. Optical absorption proper ties of nanorod arrays of CuIn_x Ga_1–xSe₂ (CIGS), a p‐type semiconductor with a wide band gap ranging from 1.0 eV to 1.7 eV, are compared to their thin film counterpart. Utilizing an RF sputtering system, a quaternary target, and glancing angle deposition (GLAD) technique, vertical arrays of CIGS nanorods were fabricated while conventional films were fabricated by normal incidence deposition. Scanning electron microscopy (SEM) images indicated a successful growth of CIGS nanorods. Optical absorption was found to be strongly altered by the presence of the nanorod structures through spectroscopic reflectometry. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Consequences of resonance tunnelling in chemical kinetics

The kinetic consequences of resonance tunnelling processes that may occur in chemical reactions are investigated in terms of a multi-centered unsymmetrical Eckart potential barrier. This potential function does not only simulate the possible existence of intermediate wells in the effective potential energy cut along the reaction path, but also is amenable to analytic solutions. The reaction rate as well as its dependence on temperature, reduced mass,Q-value, activation energy and barrier diffuseness are evaluated for successively increasing the number of barrier stages. Comparisons between results due to single and multi-humped potential energy barriers are made and discussed.     

Bronsted acidic ionic liquid catalyzed an eco-friendly and efficient procedure for synthesis of 2,4,5-trisubstituted imidazole derivatives under ultrasound irradiation and optimal conditions

Research on Chemical Intermediates - 2-[(1H-imidazol-3-ium-3-yl)methyl]-4-{bis[3-((1H-imidazol-3-ium-3-yl) methyl-(4-hydroxyphenyl]methylene}cyclohexa-2,5-dienone trihydrogen sulfate...     

Bright and dark solitons in a cascaded system

This paper studies coupled nonlinear Schrödinger's equation (NLSE) that appears in a cascaded system. Both Kerr law and power law nonlinearities are considered. Bright and dark soliton solutions are retrieved for these nonlinearities. The corresponding constraint conditions naturally fall out that from the mathematical expressions that must remain valid for solitons to exist.     

Optical solitons in birefringent fibers with spatio-temporal dispersion

This paper studies the propagation of solitons through birefringent fibers in the presence of spatio-temporal dispersion. Both Kerr and parabolic laws of nonlinearity are addressed. The exact 1-soliton solutions are obtained. There are several constraint conditions that ensure soliton solutions are derived. Three types of solitons are obtained: bright, dark and singular solitons.