We report an efficient and practical procedure for the synthesis of cholesterol containing unsymmetrical liquid crystals dimers. Liquid crystalline thermal properties were studied by POM, TGA, DSC, SAXS analysis. All final products (3a-d) presented crystal properties. The presence smectic (compounds 3a, 3b, 3d) chiral nematic (3 c) mesophases evidenced polarised optical microscopy (POM) further...

The synthesis, structure, and properties of six luminescent pyridylpyrrolide complexes and the first structural characterization of pyridylpyrrolide metal complexes are reported. A series of new zinc complexes, bis(pyridylpyrrolyl)zinc, (R2PyrPy)2Zn (R = Me, Et, iPr, tBu, and Ph), that vary in their substituents on the pyrrole ring (Me, Et, iPr, tBu, and Ph), were prepared. Pyrrole substitution...

Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion-corrected relativistic density functional theory. The bonding mechanism in linear chains cyanogen halide (X−CN), halocyanoacetylene (X−CC−CN), and 4-halobenzonitrile (X−C6H4−CN) examined for X = H, Cl, Br, I. Our energy decomposition Kohn-Sham molecular-orbital analyses revealed the stud...

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

Reducing the size from the bulk material to nanoparticles produces a scaling behavior in physical properties in the later ones, due to the large surface-to-volume fraction. By further size reduction, entering into the subnanometric cluster region, physical properties are largely affected by strong quantum confinement. These quantum size effects (HOMO-LUMO gap), the small size and the specific g...

using the computational methods, the interaction effect of tyrosine amino acid on graphene wasinvestigated. for this purpose, the density functional theory (dft) in the ground state of 6-31gwas used, and the interaction effects of tyrosine on graphene was investigated through attachmentto three different base positions. different parameters such as energy levels, the amount ofchemical shift in ...

Previous high-precision measurements of the groundstate hyperfine splitting in heavy H-like ions [1-5] intended to probe QED in the strong external electromagnetic field generated by a heavy nucleus. However, accurate calculations (see Ref. [6] and references therein) later revealed that the uncertainty of the predicted splittings, which mainly originates from the nuclear magnetization distribu...

The (1,0) [17.9]2.5-X(2)Δ(3∕2) band of hafnium monofluoride (HfF) has been recorded using high-resolution laser-induced fluorescence spectroscopy both field-free and in the presence of a static electric field. The field-free spectra of (177)HfF, (179)HfF, and (180)HfF were modeled to generate a set of fine and hyperfine parameter for the X(2)Δ(3∕2)(v = 0) and [17.9]2.5 (v = 1) states. The obser...

We present a direct spectroscopic observation of a shallow hydrogenlike muonium state in SrTiO(3) which confirms the theoretical prediction that interstitial hydrogen may act as a shallow donor in this material. The formation of this muonium state is temperature dependent and appears below ∼ 70K. From the temperature dependence we estimate an activation energy of ∼ 50 meV in the bulk and ∼ 23 m...