Molecular nesting in co-crystals of tetrabenzoquadrannulene and C(60): application of the sphere in a cone model

We report the X-ray crystal structure of TMS(4)-TBQ with C(60) and analyse their interaction using a sphere in a cone model.     

Synthesis of the aminocyclitol units of (-)-hygromycin A and methoxyhygromycin from myo-inositol

Concise and efficient syntheses of the aminocyclitol cores of hygromycin A (HMA) and methoxyhygromycin (MHM) have been achieved starting from readily available myo-inositol. Reductive cleavage of myo-inositol orthoformate to the corresponding 1,3-acetal, stereospecific introduction of the amino group via the azide, and resolution of a racemic cyclitol derivative as its diastereomeric mandelate esters are the key steps in the synthesis. Synthesis of the aminocyclitol core of hygromycin A involved chromatography in half of the total number of steps, and the aminocyclitol core of methoxyhygromycin involved only one chromatography.     

Chiral crystals from an achiral molecule: 4,6‐di‐O‐benzyl‐1,3‐O‐benzylidene‐2‐O‐(4‐methoxybenzyl)‐myo‐5‐inosose

The title achiral compound, C₃₅H₃₄O₇, crystallizes in the chiral monoclinic space group P2₁. The molecules are densely packed to form a helical assembly along the crystallographic twofold screw axis via C—H...O and C—H...π interactions. Interestingly, the unit‐translated helical chains are loosely connected via a rather uncommon edge‐to‐edge Ph—H...H—Ph short contact (H...H = 2.33 Å).     

Molecular probe location in reverse micelles determined by NMR dipolar interactions

The location and interactions of solutes in microheterogeneous environments, such as reverse micelles, critically influence understanding of many phenomena that utilize probe molecules to characterize properties in chemical, biological, and physical systems. The information gained in such studies depends substantially on the location of the probe used. Often, intuition leads to the assumption that ionic probe molecules reside in the polar water pool of a system. In this work, the location of a charged polar transition metal coordination complex in a reverse micellar system is determined using NMR spectroscopy. Despite the expected Coulomb repulsion between the surfactant headgroups and the negatively charged complex, the complex spends significant time penetrating into the hydrophobic portion of the reverse micellar interface. These results challenge the assumption that ionic probe molecules reside solvated by water in microheterogeneous environments and suggest that probe molecule location be carefully considered before interpreting data from similar systems.     

Common fixed point theorems for finite number of mappings without continuity and compatibility on intuitionistic fuzzy metric spaces

The purpose of this paper is to prove some common fixed point theorems for finite number of discontinuous, noncompatible mappings on noncomplete intuitionistic fuzzy metric spaces. Our results extend, generalize and intuitionistic fuzzify several known results in fuzzy metric spaces. We give an example and also give formulas for total number of commutativity conditions for finite number of mappings.     

Study of PbO-SrO-TiO2-B2O3 glass and glass ceramics

The glasses with composition (50−X)PbO–XSrO-25TiO₂-25B₂O₃ (where X=0, 5, 10 and 15 mol%) were prepared using conventional quenching technique. The T_g, T_c, density and CTE of the glass samples were measured. The T_g observed to increase with increasing concentration of SrO, while the T_c first decreased and then increased. The glass samples were converted to glass ceramics by following two stage heat treatment schedule. The glass ceramic samples were characterized by XRD, SEM and dielectric measurements. The XRD results revealed the formation of ferroelectric lead titanate as a major crystalline phase in glass ceramics. Additional phases observed include Sr₂B₂O₅ and PbB₂O₄. The room temperature (RT) dielectric constant of glass and glass ceramics are in the range of 100–120 which is promising for capacitor application.     

How Much Can We Coarse‐Grain while Retaining the Chemical Specificity? A Study of Sulfonated Poly(ether ether ketone)

For mesoscale structural studies of polymers, obtaining maximum level of coarse‐graining that maintains the chemical specificity is highly desirable. Here we present a systematic coarse‐graining study of sulfonated poly(ether ether ketone), sPEEK, and show that a 71:3 coarse‐grained (CG) mapping is the maximum possible map within a CG bead‐spring model. We perform single chain atomistic simulation on the system to collect various structural distributions, against which the CG potentials are optimized using iterative Boltzmann inversion technique. The potentials thus extracted are shown to reproduce the target distributions for larger single chains as well as for multiple chains. The structure at the atomistic level is shown to be preserved when we back‐map the CG system to re‐introduce the atomistic details. By using the same CG mapping for another repeat unit sequence of sPEEK, we show that the nature of the effective interaction at the CG level depends strongly on the polymer sequence and cannot be assumed based on the nature of the corresponding atomistic unit. These CG potentials will be the key to future mesoscopic simulations to study the structure of sPEEK based polymer electrolyte membranes.

     

Miscibility behaviour of blends of a thermoplastic polyester polyurethane with vinyl polymers

A method based on the intrinsic viscosities of transfer has been used to predict miscibility of polymer blends. This method has been applied to study the change in the phase behaviour of a microphase separated polyester polyurethane (PSPU) on blending with polyvinyl chloride (PVC), polyvinyl acetate (PVAc) and a vinyl chloride-vinyl acetate copolymer (VCVAc). The PVC/PSPU blends are found to exhibit complete miscibility over the entire composition range. PVAc/PSPU blends show immiscibility while VCVAc/PSPU blends show partial miscibility. Thermal analysis and scanning electron microscopic studies of the blend films have confirmed the results evaluated on the basis of the viscosity method.