X-ray and density functional theory structural study of 1,3,5,7,9-penta-tert-butylcorannulene, C40H50

The first X-ray structural characterization of an alkyl-substituted corannulene, namely, 1,3,5,7,9-penta-tert-butylcorannulene (C40H50), has been accomplished. The addition of bulky tert-butyl groups to the corannulene core flattens the bowl and affects the solid-state packing. The presence of two enantiomers, in addition to positional disorder of the C40H50 bowls in the solid-state structure, has prevented the acquisition of accurate geometric parameters of this open geodesic polyarene. Therefore, DFT calculations have been used to describe its molecular geometry and to access bond lengths, bond angles, and a bowl depth.     

Aminoalkylated Calix[4]resorcinarenes as pH Sensitive “hosts” for Charged Metallocomplexes

On the basis of RCA, pH-potentiometry and EPR-spectroscopy data aminoalkylated derivatives were proved to bind metal ion complexes both in alkaline and in acidic media. Outer-sphere coordination is the only interaction mode in these host-guest complexes.     

A New Class of Two-Deck Dicationic Heteropentalenes Existing by the Balance between Interdeck Aromaticity and Covalent P−P Bonding

A number of two-deck dicationic 3a,6a-diaza-1,4-diphosphapentalenes (DDP)₂X₂ (X=halogen or complex ion) have been characterized. Interdeck distances P(1)⋅⋅⋅P(3) and P(2)⋅⋅⋅P(4) in crystal structures, as a rule, significantly exceed the sum of covalent radii, however they are still within the sum of van der Waals radii. The ³¹P NMR data indicate that phosphorus atoms are equivalent in solution even at low temperatures (233 K). Based on DFT calculations, the formation of two equivalent P−P covalent bonds (<2.4 Å) is energetically unfavorable, despite the absence of steric barriers. The total energy of the model dication as a function of the P⋅⋅⋅P separation has a minimum at the P−P distance of 2.85 Å. This distance corresponds to the highest aromaticity index in the interdeck space (NICS(1.0)=−20.72). The energy of interdeck interactions is estimated at 10–15 kcal/mol.     

Effect of Unmodified and Surface Treated Fumed Silica on the Polymerization of HEMA

Thermal polymerization of 2-hydroxyethylmethacrylate (HEMA) and radical polymerization initiated by an acrylamid complex of cobalt nitrate in the presence of unmodified and surface treated silicas have been investigated. It has been found that the introduction of fillers, especially silicas with grafted silicon hydride groups, makes an essential effect on the rate and degree of the HEMA polymerization.     

Sorption Characteristics of Porous Styrene-Divinylbenzene Copolymers Filled with Modified Silica

The structural parameters of porous styrene-divinylbenzene copolymer, unfilled and filled with silica containing surface trimethylsilyl and silicon hydride groups were studied by aniline and p-chloroaniline adsorption. It has been shown that embedding of chemically modified silica affects the material porosity and decreases the copolymer swelling in benzene.     

A New Approach to the Determination of Adhesion Properties of Polymer Networks

Summary: A new approach for the determination and comparison of adhesion properties of polymer networks was proposed. One permits to optimize the choice of polymers for composite materials with inorganic fibers (at the absence of binder diffusion to the fiber). For the first time the works of adhesion of polymer to liquids simulating polar or non-polar phases were used for prediction of adhesive properties of network (binder, coupling agent) and for the choice of network provided the best tensile strength of composite material. The correctness of proposed approach was experimentally proved by measuring of tensile strength micro plastics.     

New monomers and polymers via Diels-Alder cycloaddition

The series of new bis(naphthalic anhydrides) was prepared through Diels-Alder cycloaddition. The Diels-Alder cycloaddition was used as a synthetic route to new phenylated monomers as well as to polymers. All polymers synthesized revealed to be soluble in a wide range of organic solvents such as toluene, THF, chloroform, and displayed high thermostability. Therefore, they can be processed easily and are promising candidates for advanced coating systems as well as for electrooptical applications.