Average‐case analyses of first fit and random fit bin packing

We prove that the First Fit bin packing algorithm is stable under the input distribution U{k−2, k} for all k≥3, settling an open question from the recent survey by Coffman, Garey, and Johnson [“Approximation algorithms for bin backing: A survey,” Approximation algorithms for NP‐hard problems, D. Hochbaum (Editor), PWS, Boston, 1996]. Our proof generalizes the multidimensional Markov chain analysis used by Kenyon, Sinclair, and Rabani to prove that Best Fit is also stable under these distributions [Proc Seventh Annual ACM‐SIAM Symposium on Discrete Algorithms, 1995, pp. 351–358]. Our proof is motivated by an analysis of Random Fit, a new simple packing algorithm related to First Fit, that is interesting in its own right. We show that Random Fit is stable under the input distributions U{k−2, k}, as well as present worst case bounds and some results on distributions U{k−1, k} and U{k, k} for Random Fit. © 2000 John Wiley & Sons, Inc. Random Struct. Alg., 16: 240–259, 2000     

Extreme Differences in the Interactions of `Bare' Fe+ and Fe2+ with Hydrogen Peroxide: Fenton Chemistry in the Gas Phase

The interaction of bare iron mono‐ and dications with hydrogen peroxide in the gas phase is studied by ab initio calculations employing the B3LYP/6‐311+G* level of theory. For the monocation, the quartet and sextet coordination complexes Fe(H₂O₂) are high‐energy isomers that easily interconvert to the more stable iron dihydroxide monocation Fe(OH) and hydrated iron oxide (H₂O)FeO⁺ (quartet) or dissociate into FeOH⁺+OH^. (sextet). On the dication surface, however, the order of stabilities is reversed in that Fe(H₂O₂)²⁺ (quintet) corresponds to the most stable doubly charged species, while the formal Fe^IV compounds Fe(OH) and (H₂O)FeO²⁺ are higher in energy.     

Kaliumheptachlorodioxodimolybdat(V), KMo2O2Cl7

Potassium Heptachlorodioxodimolybdate(V), KMo₂O₂Cl₇ KMo₂O₂Cl₇ was obtained at 400 °C from the reaction of SCl₂ with molybdenum which contained traces of potassium. Its crystal structure is monoclinic, space group C2/c, a = 1094.1, b = 1139.1, c = 1018.0 pm, β = 110.16°, Z = 4. In the Mo₂O₂Cl₇^– ion two coordination octahedra share a common face with three chlorine atoms. The crystal structure can be derived from the CsNiCl₃ type by vacating one third of the Ni and two thirds of the Cs positions. The crystallographic group-subgroup relationship is given.     

Eine neuartige Methode zur Analyse kombinatorischer Substanzbibliotheken mittels paramagnetischer Reporter

A Novel Method to Identify Chemical Compounds of Combinatorial Libraries by the Use of Paramagnetic Tags An EPR method to identify non‐destructively chemical compounds bound to a single solid‐phase‐synthesis bead for combinatorial chemistry applications is discribed. During synthesis chemical inert paramagnetic substances can be attached in small amounts to a solid‐phase‐synthesis resin for tagging of organic compounds or even reaction steps. The identification of single members of a combinatorial library in short time and high sensitivity can be carried out by using an EPR‐spectrometer.     

Application of cationic polymerization to grafting and coating of silica particles

The cationic polymerization of electron rich monomers such as vinyl ethers, vinyl furane, and cyclopentadiene on silica surfaces can be initiated by aryl methyl halides. The reactions yield always soluble polymers (by heterogeneous catalysis) and novel polymer/silica hybrid materials. The link between polymer and solid is caused by covalent Si-O-C bonds, by network formation of the polymers during the chain growth, or by a combination of both of them. The analysis of the polymer structures on the surface by ¹H MAS NMR spectroscopy in suspension and by solid state ¹³C CP MAS NMR spectroscopy is described. Proof of Si-O-C bonds via DRIFT spectroscopy and ¹³C CP MAS NMR spectroscopy is given. The most effective method of irreversibly linking the polymer to the silica surface is the network formation. Polyvinyl ethers are bound strongly to the surface, as can be shown by FTIR measurements, but the linkage is not stable due to the Si-O-C bonds' susceptibility to hydrolysis. Poly-cyclopentadienes (PCPD) are linked to the surface by Si-O-C bonds, which show an extraordinary high resistance to acids and bases. Si-O-C bond formation of poly-2-vinyl furane could not yet be detected by ¹³C CP MAS NMR spectroscopy and DRIFT spectroscopy. In this case the high degree of coating derives from the bifunctionality of 2-vinyl furane: it may undergo Friedel-Crafts-alkylation at the 5-position of the furane ring as well as chain polymerization via the vinyl group at the 2-position.     

Persicamidines—Unprecedented Sesquarterpenoids with Potent Antiviral Bioactivity against Coronaviruses

A new family of highly unusual sesquarterpenoids (persicamidines A–E) exhibiting significant antiviral activity was isolated from a newly discovered actinobacterial strain, Kibdelosporangium persicum sp. nov., collected from a hot desert in Iran. Extensive NMR analysis unraveled a hexacyclic terpenoid molecule with a modified sugar moiety on one side and a highly unusual isourea moiety fused to the terpenoid structure. The structures of the five analogues differed only in the aminoalkyl side chain attached to the isourea moiety. Persicamidines A–E showed potent activity against hCoV-229E and SARS-CoV-2 viruses in the nanomolar range together with very good selectivity indices, making persicamidines promising as starting points for drug development.     

Cargo Encapsulation in Photochromic Supramolecular Hydrogels Depends on Specific Guest-Gelator Supramolecular Interactions

Photochromic supramolecular hydrogels are prospective materials for light-triggered drug release and bionanotechnology. Here we present a structural analysis of peptide-derived photochromic supramolecular hydrogels, which were physically loaded with a selection of biologically related compounds, using advanced techniques of nuclear magnetic resonance. The results enable detailed and correct understanding of the loading process and will allow for correct design of pharmacologically relevant systems for phototriggered drug delivery.