The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the n = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds.     

Coordination polymers and a dinuclear complex constructed from zinc(II) ions and fluorescein: iodine adsorption and optical properties

Abstract

1-D coordination polymers, ¹_∞[Zn(fl)₂]·2EtOH and ¹_∞[Zn(fl)₂]·2MeOH, and a dinuclear complex, [{Zn(fl)₂}₂(dienpip)]·4H₂O·4EtOH (dienpip?= N,N′-bis(2-aminoethyl)piperazine), were obtained using Zn(II) ions and fluorescein anions (fl). Thermal analysis shows stability of the polymers after solvent removal up to more than 400?°C. Crystallization solvent molecules were removed under reduced pressure with the preservation of the polymeric structure, ¹_∞[Zn(fl)₂]. Desolvated crystals were exposed to I₂ vapors and the crystal structure determination by X-ray diffraction confirmed the presence of I₂ molecules in the channels generated in crystals by the metal-organic framework. The iodine content, evaluated by X-ray diffraction, corresponds to the overall formula ¹_∞[Zn(fl)₂]·0.3I₂. The optical properties of the coordination polymers and the dinuclear complex have been investigated.     

Electrochemical Behaviour and Rapid Determination of L‐Dopa at Electrochemically Pretreated Screen Printed Carbon Electrode

A simple and rapid voltammetric method based on a disposable electrochemically pretreated screen‐printed carbon electrode is proposed for the determination of L ‐dopa. Under optimum differential pulse voltammetry conditions a limit of detection of 3.6×10^?7 M for L ‐dopa was obtained. The method was successfully applied to the determination of L ‐dopa in a commercial pharmaceutical formulation.     

Factors that influence the tribo-charging of insulating ducts in suction-type dilute-phase pneumatic transport systems

The aim of this study is to refine the understanding of the tribo-electrostatic phenomena that can affect the efficiency of suction-type dilute-phase transport systems. The study was conducted with mm-size ABS-PC particles, a granular material originating from genuine information technology wastes. The tribo-charging process was modelled using the response surface method of experimental design. The controlled variables were the granular material feed rate and the aspirating air speed rate. The monitored variable was the charge imparted to a well-defined section of the duct and which is equal to the charge transferred to the particles passing through that section of the pneumatic transport system. An induction type sensor connected to an electrometer has been employed for the measurements. The data were processed by a virtual instrument developed in LabView. A commercial software package was employed for estimating the effects of the various factors and predicting the optimum operating conditions, which were then confirmed by a final experiment.     

Solar Thermal Energy Storage in a Photochromic Macrocycle

The conversion and efficient storage of solar energy is recognized to hold significant potential with regard to future energy solutions. Molecular solar thermal batteries based on photochromic systems exemplify one possible technology able to harness and apply this potential. Herein is described the synthesis of a macrocycle based on a dimer of the dihydroazulene/vinylheptafulvene (DHA/VHF) photo/thermal couple. By taking advantage of conformational strain, this DHA–DHA macrocycle presents an improved ability to absorb and store incident light energy in chemical bonds (VHF–VHF). A stepwise energy release over two sequential ring‐closing reactions (VHF→DHA) combines the advantages of an initially fast discharge, hypothetically addressing immediate energy consumption needs, followed by a slow process for consistent, long‐term use. This exemplifies another step forward in the molecular engineering and design of functional organic materials towards solar thermal energy storage and release.     

Existence of nonstationary bubbles in higher dimensions

We are interested in the existence of travelling-waves for the nonlinear Schrödinger equation in R^N with “ψ³−ψ⁵”-type nonlinearity. First, we prove an abstract result in critical point theory (a local variant of the classical saddle-point theorem). Using this result, we get the existence of travelling-waves moving with sufficiently small velocity in space dimension N4.     

A finiteness theorem for a class of exponential congruences

For given elements and belonging to the ring of integers of a number field we consider the set of all tuples in for which divides for any and prove under some reasonable assumptions that the set of solutions is finite.

     

Three-body final state breakup in the27Al(14N,X) reaction at 116 MeV bombarding energy

The energy spectra and angular distributions of products in the reaction²⁷Al(¹⁴N,X) have been measured at 116 MeV bombarding energy. It is shown that the energy spectra of the products lighter than the projectile, are well described by a three-body breakup calculation. The experimental total breakup cross-section estimated in the present work, together with Glas-Mosel calculation of the fusion cross-section, are in a reasonable agreement with the optical model total reaction cross-section.     

Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). VIII. General principles for computer implementation

The computer implementation of the HOC procedures presented in Parts I, II and III of this series is based on the module principle. It contains a main program and seventeen subroutines in Fortran IV. The system is able to provide unique atom numbering and code for all kinds of chemical compounds in their tremendous variety of structures.