A lariat‐functionalized copper(II) di­imine–dioxime complex

The dimeric title copper(II) complex, diaqua‐1κO,2κO‐bis[3,9‐dimethyl‐6‐(2‐pyridyl­methyl)‐4,8‐di­aza­undeca‐3,8‐di­ene‐2,10‐dione dioximato(1?)]‐1k⁴N²,N⁴,N⁸,N¹⁰;1:2κ⁵O²:N²,N⁴,N⁸,N¹⁰‐dicopper(II) diperchlorate, [Cu₂(C₁₇H₂₄N₅O₂)₂](ClO₄)₂, crys­tallizes with one Cu atom in a square‐pyramidal environment and the other Cu atom displaying a distorted octahedral coordination. In each case, the four N atoms in the core of the ligand (two imine and two oxime N atoms) form the base of the pyramid, with a water mol­ecule at an apex. The two parts of the dimer are linked by an interaction [2.869 (2) Å] between one of the Cu atoms and one of the oxime O atoms coordinated to the second Cu atom, and also by a hydrogen bond between the apical water mol­ecule on the second Cu atom and the pyridyl N atom from the coordination sphere of the first Cu atom. The pyridyl N atoms of the lariat arms are not coordinated to either of the Cu atoms. Thus, this potentially pentadentate ligand is only tetradentate when coordinated to Cu^II.     

Alum (KAl(SO<Subscript>4</Subscript>)<Subscript>2</Subscript> · 12H<Subscript>2</Subscript>O) Catalyzed One-Pot Synthesis of Coumarins under Solvent-Free Conditions

Summary. Alum (KAl(SO₄)₂ · 12H₂O) is used as an efficient catalyst in the Pechmann condensation of phenol derivatives with β-keto esters leading to the formation of coumarins in excellent yields under solvent-free conditions. This methodology offers significant improvements for the synthesis of coumarins with regard to the yield of products, simplicity in operation, and green aspects by avoiding toxic catalysts and solvents.     

Free vibration of carbon nanotube reinforced composite plate on point Supports using Lagrangian multipliers

Chebyshev polynomial functions are used in the Lagrangian multipliers method to study the free vibration characteristics of rectangular moderately thick composite plates reinforced with carbon nanotubes (CNTs). Plate is resting on point supports. Distribution of CNTs across the plate thickness is considered to be either uniform or functionally graded. Properties of the plate are obtained using a refined rule of mixtures approach which includes the efficiency parameters to capture the size dependent characteristics of the composite plate. Using a Ritz solution method, an eigenvalue problem is established which results in natural frequencies and mode shapes of the plate. Based on the developed solution method, number and position of point supports are arbitrary and also various boundary conditions may be assumed for the four edges of the plate. After performing comparison studies for isotropic homogeneous plates on point supports, parametric studies are provided to explore the vibration characteristics of the carbon nanotube reinforced composite plates on point supports. It is shown that, frequencies of the plate increase as the volume fraction of CNTs increases.     

Theoretical Analysis of Solvent Polarity Effect on the Electronic and Spectroscopic Properties (IR and UV) of the Ni(CO)2(NHC)2 Complex (NHC = 1H-Imidazol-2-ylidene)

Russian Journal of Physical Chemistry A - In this study, using the wB97XD functional, quantum chemical calculations were used to analyze the solvent effect on the structural, electronic and...     

Deformation of a nanocube with a single incoherent precipitate: role of precipitate size and dislocation looping

ABSTRACT

Precipitate hardening is a key strengthening mechanism in metallic alloys. Classical models for precipitate hardening are based on the average behaviour of an ensemble of precipitates, and fail to capture the complexity of dislocation-precipitate interactions that have recently been observed at individual precipitates in simulations and in-situ electron microscopy. In order to achieve tailored mechanical properties, detailed deformation mechanisms at specific precipitates that account for precipitate size, crystallography, and defect structure must be understood, but has been challenging to achieve experimentally. Here, in-situ scanning electron microscope mechanical testing is used to obtain the compressive stress–strain behaviour at an individual, incoherent Au precipitate within a Cu nanocube, and determine the influence of precipitate and cube size on yield strength and strain hardening. TEM imaging and strain mapping of the initial structure shows misfit dislocations at the Au precipitate, threading dislocations that traverse the Cu shell, and localised and anisotropic strain near the precipitate and threading dislocation. These nanocubes have yield strengths of 800–1000?MPa and strain hardening rate of 1–4?GPa. Yield strength is found to depend on the distance from the precipitate interface to the cube edge, while strain hardening depends on both cube size and precipitate size. An analytical model is developed to quantify the contribution of Orowan looping, Orowan stress, back stress and image stress to plasticity at the Au precipitate. Orowan stress is found to be the largest contributor, followed by back stress and image stress.     

Supersoluble crossed product criterion for division algebras

LetD be a finite-dimensionalF-central division algebra. A criterion is given forD to be a supersoluble (nilpotent) crossed product division algebra in terms of subgroups of the multiplicative groupD* ofD. More precisely, it is shown thatD is a supersoluble (nilpotent) crossed product if and only ifD* contains an abelian-by-supersoluble (abelian-by-nilpotent) generating subgroup.     

Some Cohen–Macaulay and Unmixed Binomial Edge Ideals

We study unmixed and Cohen-Macaulay properties of the binomial edge ideal of some classes of graphs. We compute the depth of the binomial edge ideal of a generalized block graph. We also characterize all generalized block graphs whose binomial edge ideals are Cohen–Macaulay and unmixed. So that we generalize the results of Ene, Herzog, and Hibi on block graphs. Moreover, we study unmixedness and Cohen–Macaulayness of the binomial edge ideal of some graph products such as the join and corona of two graphs with respect to the original graphs.     

Energy of unitary Cayley graphs and gcd-graphs

This work is based on ideas of Ili? [A. Ili?, The energy of unitary Cayley graphs, Linear Algebra Appl. 431 (2009) 1881-1889] on the energy of unitary Cayley graph. For a finite commutative ring R with unity , the unitary Cayley graph of R is the Cayley graph whose vertex set is R and the edge set is {{a,b}:a,b∈Randa-b∈R^×}, where R^× is the group of units of R. We study the eigenvalues of the unitary Cayley graph of a finite commutative ring and some gcd-graphs and compute their energy. Moreover, we obtain the energy for the complement of unitary Cayley graphs.     

Multispectroscopic studies of the interaction of calf thymus DNA with the anti-viral drug, valacyclovir

The present study investigated the binding interaction between an antiviral drug, valacyclovir and calf thymus DNA (CT-DNA) using emission, absorption, circular dichroism, viscosity and DNA melting studies. In fluorimetric studies, thermodynamic enhancement constant (K(D)) and bimolecular enhancement constant (K(B)) were calculated at different temperatures and demonstrated that fluorescence enhancement is not initiated by a dynamic process, but instead by a static process that involves complex DNA formation in the ground state. Further, the enthalpy and entropy of the reaction between the drug and CT-DNA showed that the reaction is exothermic and enthalpy-favored. In addition, detectable changes in the circular dichroism spectrum of CT-DNA in the presence of valacyclovir indicated conformational changes in the DNA double helix following interaction with the drug. All these results prove that this antiviral drug interacts with CT-DNA via an intercalative mode of binding.     

Equation of state and P-V-T properties of polymer melts based on glass transition data

This paper addresses a method for predicting the participating constants in equation of state (EOS) for compressed polymeric fluids using two scaling constants. The theoretical EOS undertaken is Ihm-Song-Mason (ISM), which is based on the Weeks-Chandler-Anderson (WCA), and the two constants are the surface tension γ_g and the molar density ρ_g, both at the glass transition point. There are three temperature-dependent quantities that are required to use the EOS: the second virial coefficients B₂(T), an effective van der Waals co-volume, b(T) and a correction factor, α(T). The second virial coefficients are calculated from a two-parameter corresponding states correlation, which is constructed with two constants as scaling parameters, i.e., the surface tension γ_g and molar density ρ_g. This new correlation has been applied to the ISM EOS to predict the volumetric behavior of polymer melts including polypropylene (PP), poly(ethylene oxide) (PEO), polystyrene (PS), poly(vinyl methyl ether) (PVME), and polycarbonate bisphenol-A (PC) at compressed states. The operating temperature range is from 311.5 to 603.4 K and pressures up to 200.0 MPa. Other two-temperature-dependent parameters α(T) and b(T) appearing in the ISM EOS, are calculated by scaling rules. It was found that the calculated volumes agree well with the experimental values. A collection of 421 data points has been examined for the aforementioned polymers. The average absolute deviation between the calculated densities and the experimental densities is of the order of 0.6%. The newly obtained correlation has been further assessed through a detailed comparison against previous correlations proposed by other researchers.