Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets

Single‐molecule magnets based on lanthanides are very attractive due to their potential applications proposed in the area of microelectronic devices. Very recent advances in this area are due to the blend of conventional lanthanide chemistry with organometallic ligands, and several breakthrough achievements are attained with this combination. Ab initio methods based on multi‐reference CASSCF calculations are playing a vital role in the design and development of such molecules. In this minireview, we aim to appraise various contributions in the area of organometallic lanthanide complexes (those containing lanthanide‐carbon bonds) and describe how these robust wavefunction‐based methods have played a constructive role not only in rationalizing the observed magnetic properties but also proven to be a potential predictive tool with some selected examples.     

Synthesis and biological evaluation of new 4‐(4‐(1‐benzyl‐1H‐1,2,3‐triazol‐4‐yl)phenyl)‐2‐phenylthiazole derivatives

A novel series of 4‐(4‐(1‐benzyl‐1H‐1,2,3‐triazol‐4‐yl)phenyl)‐2‐substitutedthiazole derivatives ( 8a‐l) have been synthesized by [3 + 2] cycloaddition reaction of 4‐(4‐ethynylphenyl)‐2‐substitutedthiazole with substituted benzyl azide in aqueous DMF. Starting compounds 4‐(4‐ethynylphenyl)‐2‐substitutedthiazole ( 6a‐d ) were synthesized by reaction of 4‐(2‐substitutedthiazol‐4‐yl)benzaldehyde with Ohira‐Bestmann reagent in methanol. The structures of these novel triazole‐thiazole clubbed derivatives were confirmed by the spectral analysis. The title compounds ( 8a‐l ) were tested for antimycobacterial activity against Mycobacterium tuberculosis H37Ra active and dormant (MTB, ATCC 25177) and antimicrobial activity against standard Gram‐positive bacteria, Staphylococcus aureus (NCIM 2602) and Bacillus subtilis (NCIM 2162), and Gram‐negative bacteria, Escherichia coli (NCIM 2576) and Pseudomonas flurescence (NCIM 2059). Compounds 8a , 8b , 8c , and 8h reported good activity against B subtilis, compounds 8a , 8b , and 8c showed good activity against S aureus, and compound 8b showed good activity against dormant M tuberculosis H37Rv strain. Compounds 8b and 8c found more potent against Gram positive and dormant M tuberculosis H37Rv strains. These novel triazole‐thiazole clubbed analogues found to be a capable leads for further optimization and development.     

Critical behavior in the vicinity of nematic to smectic A (N–SmA) phase transition of two polar–polar binary liquid crystalline systems

Phase diagram, critical behavior and order of the nematic (N)–smectic A (SmA) phase transition of two polar–polar binary systems (i) 4-n-heptyloxy-4′-cyanobiphenyl (7OCB) and 4-n-octyloxy-4′-cyanobiphenyl (8OCB); (ii) 4-n-octyloxy-4′-cyanobiphenyl (8OCB) and 4-n-nonyloxy-4′-cyanobiphenyl (9OCB) by means of a high-resolution temperature scanning measurement of birefringence have been reported in this work. A simple power law analysis has been adopted to extract the specific heat critical exponent (α′) at N–SmA transition from birefringence data. The α′ for N–SmA transition indicates a uniform crossover behavior and has appeared to be non-universal in nature. With increasing concentration of the higher homologues for both the binary systems, the N–SmA transition reveals a strong tendency to be driven towards the tricritical nature. The 3D-XY limit (i.e. α′ = ?0.007) for N–SmA transition reaches at the concentration x_8OCB = 0.28 corresponding to the McMillan ratio 0.914, whereas the tricritical point has been found to appear near x_9OCB = 1.0 corresponding to McMillan ratio 0.992.     

Deflection of light by black holes and massless wormholes in massive gravity

Weak gravitational lensing by black holes and wormholes in the context of massive gravity (Bebronne and Tinyakov, JHEP 0904:100, 2009) theory is studied. The particular solution examined is characterized by two integration constants, the mass M and an extra parameter S namely ‘scalar charge’. These black hole reduce to the standard Schwarzschild black hole solutions when the scalar charge is zero and the mass is positive. In addition, a parameter \(\lambda \) in the metric characterizes so-called ‘hair’. The geodesic equations are used to examine the behavior of the deflection angle in four relevant cases of the parameter \(\lambda \). Then, by introducing a simple coordinate transformation \(r^\lambda =S+v^2\) into the black hole metric, we were able to find a massless wormhole solution of Einstein–Rosen (ER) (Einstein and Rosen, Phys Rev 43:73, 1935) type with scalar charge S. The programme is then repeated in terms of the Gauss–Bonnet theorem in the weak field limit after a method is established to deal with the angle of deflection using different domains of integration depending on the parameter \(\lambda \). In particular, we have found new analytical results corresponding to four special cases which generalize the well known deflection angles reported in the literature. Finally, we have established the time delay problem in the spacetime of black holes and wormholes, respectively.     

Vibrational Spectroscopy of CH/CD Stretches in Propadiene: An Algebraic Approach

Using Hamiltonian based on Lie algebraic method, the stretching vibrational modes of C3H4 and C3D4 molecules are calculated up to higher overtones. The model appears to describe C-H and C-D stretching modes with less number of parameters. The locality parameter ξ confirms the highly local behaviour of the stretching modes of these molecules.     

Temperature dependence of elastic constants for ionic solids

In this paper the thermal variation of volume for NaCl, KCl, MgO and CaO has been investigated on the basis of Anderson model. We have evaluated the values of elastic constants C₁₁, C₄₄ and K_T at different temperature on the basis of Murnaghan and Tallon models. Tallon's model with second approximation presents slightly better agreement with experimental results which shows that the Anderson–Grüneisen parameter is directly proportional to the volume ratio. Tallon's model can be used to evaluate the values of elastic constants for solids at different temperatures.     

c-Axis correlated extended defects and critical current in YBa2Cu3Ox films grown on Au and Ag-nano dot decorated substrates

We report measurements of critical current in YBa₂Cu₃O_x films deposited on SrTiO₃ substrates decorated with silver and gold nanodots. An increase in critical current in these films, in comparison with the films deposited on non-decorated substrates, has been achieved. We argue that this increase comes from the c-axis correlated extended defects formed in the films and originated from the nanodots. Additionally to creating extended defects, the nanodots pin them and prevent their exit from the sample during the film growth, thus keeping a high density of defects and providing a lower rate of decrease of the critical current with the thickness of the films. The best pinning is achieved in the samples with silver nanodots by optimising their deposition temperature. The nanodots grown at a temperature of a few hundred °C have a small diameter of a few nanometres and a high surface density of 10¹¹–10¹² particles/cm². We give evidence of c-axis correlated extended defects in YBa₂Cu₃O_x films by planar and cross-sectional atomic force microscopy, transmission electron microscopy and angle-dependent transport measurements of critical current.     

Microstructural characterization of ultrafine-grain interstitial-free steel by X-ray diffraction line profile analysis

This paper highlights the microstructural features of commercially available interstitial free (IF) steel specimens deformed by equal channel angular pressing (ECAP) up to four passes following the route A. The microstructure of the samples was studied by different techniques of X-ray diffraction peak profile analysis as a function of strain (ε). It was found that the crystallite size is reduced substantially already at ε=2.3 and it does not change significantly during further deformation. At the same time, the dislocation density increases gradually up to ε=4.6. The dislocation densities estimated from X-ray diffraction study are found to correlate very well with the experimentally obtained yield strength of the samples.     

Quantum phase diagram of a spin-1/2 antiferromagnetic chain with magnetic impurity

We present the renormalization group (RG) flow diagram of a spin-half antiferromagnetic chain with magnetic impurity and one altered link. In this two parameters (competing interactions) model, one can find the complex phase diagram with many interesting fixed points. There is no evidence of intermediate stable fixed point in weak coupling phase. It may arise at the strong coupling phase. Depending on the strength of couplings the phases correspond either to a decoupled spin with Curie law behavior or a logarithmically diverging impurity susceptibility as in the two channel Kondo problem.