Crystal structure of the organic conductor (BEDT-TTF)3Cl2·2H2O

Institute of Chemical Physics, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 31, No. 5, pp. 3–7, September–October, 1990.     

Pectin substances of seaweeds XI. Aninvestigation of some products of the enzymatic hydrolysis of zosterin

Summary It has been established that calthoside D is hederagenin 3-[O--D-glucopyranosyl-(12)--L-arabopyranoside] and is identical with caulosaponin B.Institute of Biologically Active Substances, Far-Eastern Scientific Center, Academy of Sciences of the USSR. Translated from Khimiya Prirodnykh Soedinenii, No. 3, p. 303–306, May–June, 1972.     

Piezoelectric effect in polycrystalline selenium

The results of an investigation into the piezoelectric effect in thin layers of hexagonal selenium possessing a texture are discussed.     

Amphiphilic Polymethyloxazoline–Polyethyleneimine Copolymers: Interaction with Lipid Bilayer and Antibacterial Properties

Polycations, mimicking activity of antibacterial peptides, belong to an important class of molecules investigated as a support or as an alternative to antibiotics. In this work, studies of modified linear amphiphilic statistical polymethyloxazoline (PMOX) and polyethyleneimine copolymers (PMOX_PEI) series are presented. Variation of PEI content in the structure results in controllable changes of polymeric aggregates zeta potential. The structure with the highest positive charge shows the best antimicrobial activity, well visible in tests against model Gram‐positive and Gram‐negative bacteria, fungi, and mycobacterium strains. The polymer toxicity is evaluated with MTT and hemolysis assay as a reference. Quartz crystal microbalance (QCM‐D) is used to investigate interaction between polycations and a model lipid membrane. Polymer activity correlates well with molecular structure, showing that amphiphilic component is altering polymer behavior in contact with the lipid bilayer.     

Thermally induced spin transitions in nitroxide-copper(II)-nitroxide spin triads studied by EPR

Thermally induced spin transitions in a family of heterospin polymer chain complexes of Cu2+ hexafluoroacetylacetonate with two pyrazole-substituted nitronyl nitroxides are studied using electron paramagnetic resonance (EPR) spectroscopy. The structural rearrangements at low temperatures induce spin transitions in exchange-coupled spin triads of nitroxide-copper(II)-nitroxide. The values of exchange interactions in spin triads of studied systems are typically on the order of tens to hundreds of inverse centimeters. The large magnitude of exchange interaction determines the specific and very informative peculiarities in EPR spectra due to the predominant population of the ground state of a spin triad and spin exchange processes. The variety of these manifestations depending on structure and magnetic properties of spin triads are described. EPR is demonstrated as an efficient tool for the characterization of spin transitions and for obtaining information on the temperature-dependent sign and value of the exchange interaction in strongly coupled spin triads.     

Synthesis of aminobismethylenephosphonic acids on a platform of <Emphasis Type="Italic">p-tert</Emphasis>-Butylthiacalix[4]arene in 1,3-<Emphasis Type="Italic">alternate</Emphasis> configuration

Aminobismethylenephosphonic acids on a platform of p-tert-butylthiacalix[4]arene were obtained by reacting macrocyclic amines with phosphorous acid and formaldehyde under acid catalysis. Free phenol hydroxy groups on the lower rim of p-tert-butylthiacalix[4]arene were found to inhibit the interaction with the amino moieties of the macrocycle. In the case of amino derivatives of thiacalix[4]arene containing no hydroxy groups the reaction led to the formation of target compounds in good yields.     

Structure of the naphthyl iron(II) complex formed in the reaction of FeCl3 and C10H7Li

The structure of [(C₁₀H₇)₄Fe][LiO(C₂H₅)₂]₂, formed by interaction of FeCl₃ and C₁₀H₇Li, has been determined. Unlike the phenyl complex, [(C₆H₅)₄Fe]-[LiO(C₂H₅)₂]₄, the naphthyl complex is not able to reduce N₂.     

Modeling photoabsorption of the asFP595 chromophore

The fluorescent protein asFP595 is a promising photoswitchable biomarker for studying processes in living cells. We present the results of a high level theoretical study of photoabsorption properties of the model asFP595 chromophore molecule in biologically relevant protonation states: anionic, zwitterionic, and neutral. Ground state equilibrium geometry parameters are optimized in the PBE0/(aug)-cc-pVDZ density functional theory approximation. An augmented version of multiconfigurational quasidegenerate perturbation theory (aug-MCQDPT2) following the state-averaged CASSCF/(aug)-cc-pVDZ calculations is used to estimate the vertical S0-S1 excitation energies for all chromophore species. An accuracy of this approach is validated by comparing the computed estimates of the S0-S1 absorption maximum of the closely related chromophore from the DsRed protein to the known experimental value in the gas phase. An influence of the CASSCF active space on the aug-MCQDPT2 excitation energies is analyzed. The zwitterionic form of the asFP595 chromophore is found to be the most sensitive to a particular choice and amount of active orbitals. This observation is explained by the charge-transfer type of the S0-S1 transition involving the entire conjugated pi-electron system for the zwitterionic protonation state. According to the calculation results, the anionic form in the trans conformation is found to possess the most red-shifted absorption band with the maximum located at 543 nm. The bands of the zwitterionic and neutral forms are considerably blue-shifted compared to those of the anionic form. These conclusions are at variance with the results obtained in the TDDFT approximation for the asFP595 chromophore. The absorption wavelengths computed in the aug-MCQDPT2/CASSCF theory are as follows: 543 (535), 470 (476), and 415 (417) nm for the anionic, zwitterionic, and neutral forms of the trans and cis (in parentheses) isomers of the asFP595 chromophore. These data can be used as a reference for further theoretical studies of the asFP595 chromophore in different media and for modeling photoabsorption properties of the asFP595 fluorescent protein.