Four new topological indices based on the molecular path code

The sequence of all paths pi of lengths i = 1 to the maximum possible length in a hydrogen-depleted molecular graph (which sequence is also called the molecular path code) contains significant information on the molecular topology, and as such it is a reasonable choice to be selected as the basis of topological indices (TIs). Four new (or five partly new) TIs with progressively improved performance (judged by correctly reflecting branching, centricity, and cyclicity of graphs, ordering of alkanes, and low degeneracy) have been explored. (i) By summing the squares of all numbers in the sequence one obtains Sigmaipi(2), and by dividing this sum by one plus the cyclomatic number, a Quadratic TI is obtained: Q = Sigmaipi(2)/(mu+1). (ii) On summing the Square roots of all numbers in the sequence one obtains Sigmaipi(1/2), and by dividing this sum by one plus the cyclomatic number, the TI denoted by S is obtained: S = Sigmaipi(1/2)/(mu+1). (iii) On dividing terms in this sum by the corresponding topological distances, one obtains the Distance-reduced index D = Sigmai{pi(1/2)/[i(mu+1)]}. Two similar formulas define the next two indices, the first one with no square roots: (iv) distance-Attenuated index: A = Sigmai{pi/[i(mu + 1)]}; and (v) the last TI with two square roots: Path-count index: P = Sigmai{pi(1/2)/[i(1/2)(mu + 1)]}. These five TIs are compared for their degeneracy, ordering of alkanes, and performance in QSPR (for all alkanes with 3-12 carbon atoms and for all possible chemical cyclic or acyclic graphs with 4-6 carbon atoms) in correlations with six physical properties and one chemical property.     

Influence of the nature of the chain breaker on the thermal stability of phthalic anhydride-based polyesters

This study presents the synthesis of polyesters obtained from phthalic anhydride as acidic components and one mixture of monoethylene glycol and monohydric alcohol (in ratio 1.1:0.15). Molar ratio of the acid component and alcohol component was 1:1.25. n-Propanol, n-butanol, n-octanol and isoamyl alcohol were used as monohydric alcohol. Physicochemical characterization was performed by elemental analysis, FTIR/UATR spectroscopy of polyesters and char, EGA (evolved gas analysis), thermal analysis in synthetic air and in nitrogen atmosphere.     

Martini Force Field for Protonated Polyethyleneimine

Polyethyleneimine (PEI), one of the most widely used nonviral gene carriers, was investigated in the presented work at coarse-grained (CG) level. The main focus was on elaborating a realistic CG force field (FF) aimed to reproduce dynamic structural features of protonated PEI chains and, furthermore, to enable massive simulations of DNA–PEI complex formation and condensation. We parametrized CG Martini FF models for PEI in polarizable and nonpolarizable water by applying Boltzmann inversion techniques to all-atom (AA) probability distributions for distances, angles, and dihedrals of entire monomers. The fine-tuning of the FFs was achieved by fitting simulated CG gyration radii and end-to-end distances to their AA counterparts. The developed Martini FF models are shown to be well suited for realistic large-scale simulations of size/protonation-dependent behavior of solvated PEI chains, either individually or as part of DNA–PEI systems. © 2019 Wiley Periodicals, Inc.     

Chain of Majorana states from superconducting Dirac fermions at a magnetic domain wall

We study theoretically a strongly type-II s-wave superconducting state of two-dimensional Dirac fermions in proximity to a ferromagnet having in-plane magnetization. It is shown that a magnetic domain wall can host a chain of equally spaced vortices in the superconducting order parameter, each of which binds a Majorana-fermion state. The overlap integral of neighboring Majorana states is sensitive to the position of the chemical potential of the Dirac fermions. Thermal transport and scanning tunneling microscopy experiments to probe the Majorana fermions are discussed.     

Hydrazyl,Nitronyl-, and imino-nitroxides: Synthesis,properties and reaction with nitric oxide and nitrogen dioxide

Ten novel and stable free radicals of nitronyl-, imino-nitroxide and hydrazyl type compounds were synthesized and their physico-chemical properties investigated. UV-Vis and ESR spectroscopic data, as well as the lipophilicities and specific hydrophobic areas of the compounds are compiled. The reaction of these radical compounds with nitric oxide and nitrogen dioxide was also investigated. The radicals synthesized, show selectivity in their reaction with these nitric oxides, depending on their structure (nitronyl-nitroxide radicals react with NO, while hydrazyl radicals react with NO₂). The processes are easily monitored by UV-Vis or ESR spectroscopy.     

The Use of Supported Liquid Membranes in the Extraction of Macrolides in Biomatrices

Supported liquid membranes (SLMs) have been used in a sample pre-treatment and/or clean-up technique for the continuous extraction of a mixture of three macrolide compounds, namely tylosin tartrate, erythromycin and spiramycin from different biomatrices. The matrices from which extraction was done include cows milk, bovine kidney, and liver tissues. The supported liquid membrane used to trap these compounds was made up of 1-decanol:n-undecane (1:1). Several factors affecting the extraction efficiency during SLM enrichment, such as donor pH, acceptor buffer pH, and enrichment time were studied. High performance liquid chromatography coupled to a mass spectrometer operating in electrospray mode was used as a detection method for these antibiotic compounds with their minor structural components. Fragmentation behavior in ESI-MS (full scan) and ESI-MS/MS modes for these compounds has been studied, and the data obtained was used in selected ion monitoring after LC/MS. The detection limits obtained were 0.01ppb for tylosin tartrate, 0.03ppb for erythromycin and 0.08ppb for spiramycin.     

Poly(2-thienyl)borates: An Investigation into the Coordination of Thiophene and Its Derivatives

The synthesis, characterization, and reactivity of a new sulfur-rich tridentate ligand, tetrakis(2-thienyl)borate (1(-)()), are reported along with a molecular orbital analysis of its coordination to a metal center. Unlike the analogous tetrakis((methylthio)methyl)borate (2(-)()), 1(-)() does not coordinate Mo(CO)(3) when reacted with (C(7)H(8))Mo(CO)(3). The sulfur atoms in both ligands are oriented to coordinate the metal in a pyramidal eta(1) sulfur-bound mode. Approximate molecular orbital calculations are used to compare the metal-ligand interactions in these related species, and the results indicate that the magnitude and polarizability of the electronic charge density of the lone pairs on the sulfur atoms dictate the coordination strength of the ligands. Simple Mulliken atomic charges and orbital occupation numbers are used to determine the extent of charge delocalization. While the conjugation of the sulfur lone pair electrons with adjacent pi bonds in the ligands decreases the corresponding Lewis basicity, the contribution from the aromaticity in the thienyl groups is negligible. During the course of these studies, the structure of K[1] was determined by X-ray diffraction. K[1]: monoclinic space group C2/c, with a = 16.00(2) ?, b = 7.680(7) ?, c = 16.22(2) ?, beta = 118.520(7) degrees, V = 1750(3) ?(3), Z = 4, R(F) = 0.0494, and R(w)(F(2)()) = 0.122. The crystal lattice contains one-dimensional chains of 1(-)() bridged by K ions.