Spontaneous dehydrogenation of 2-hydrazinoethyl- and 4-hydrazinobut-2-enylphosphonium salts

2-Hydrazinoethyl- and 4-hydrazinobut-2-enylphosphonium salts undergo spontaneous dehydrogenation leading to the corresponding hydrazones or diazenes, depending on the structure of the starting compounds or the reaction conditions. A possible mechanism of the trans-formations is discussed.     

Structural informatics,modeling, and design with an open‐source Molecular Software Library (MSL)

We present the Molecular Software Library (MSL), a C++ library for molecular modeling. MSL is a set of tools that supports a large variety of algorithms for the design, modeling, and analysis of macromolecules. Among the main features supported by the library are methods for applying geometric transformations and alignments, the implementation of a rich set of energy functions, side chain optimization, backbone manipulation, calculation of solvent accessible surface area, and other tools. MSL has a number of unique features, such as the ability of storing alternative atomic coordinates (for modeling) and multiple amino acid identities at the same backbone position (for design). It has a straightforward mechanism for extending its energy functions and can work with any type of molecules. Although the code base is large, MSL was created with ease of developing in mind. It allows the rapid implementation of simple tasks while fully supporting the creation of complex applications. Some of the potentialities of the software are demonstrated here with examples that show how to program complex and essential modeling tasks with few lines of code. MSL is an ongoing and evolving project, with new features and improvements being introduced regularly, but it is mature and suitable for production and has been used in numerous protein modeling and design projects. MSL is open‐source software, freely downloadable at http://msl‐libraries.org . We propose it as a common platform for the development of new molecular algorithms and to promote the distribution, sharing, and reutilization of computational methods. © 2012 Wiley Periodicals, Inc.     

Crystallization of a flexible-chain polymer in melt in the presence of double-stranded DNA

The behavior of a mixture of short fragments of double-stranded DNA and a flexible-chain polymer is addressed. The role of the DNA double helix in the formation of the crystalline phase in the flexible-chain polymer’s melt is examined. It is shown that the presence of DNA rigid fragments in melt results in increase in the melting temperature. A shift of the melting temperature of a perfect crystal with respect to the pure melt of polymer is calculated.     

Features of the reaction of 4-bromobut-2-enylphosphonium salts with monosubstituted hydrazines

(4-Bromobut-2-en-1-yl)triphenylphosphonium bromide reacted with phenylhydrazine at 2°C in the presence of sodium carbonate to form triphenyl[4-(2-phenylhydrazinylidene)but-2-en-1-yl]phosphonium bromide in 62% yield. The obtained N-phenylhydrazine derivatives cyclized into the corresponding pyrazoline derivatives of phosphonium salts. Unlike phenylhydrazine, ethylhydrazine reacted with (4-bromobut-2-ene-1-yl)triphenylphosphonium bromide under the same conditions to afford triphenyl[(1-ethyl-4,5-dihydro-1Hpyrazol-3-yl)methyl]- and -[(1-ethyl-1H-pyrazol-3-yl)methyl]phosphonium bromides in yields of 60 and 40%.     

Design of Novel Catalysts Based on Acridine Derivatives Immobilized on Carbon Materials for Molecular Hydrogen Production

Russian Journal of General Chemistry - Immobilization of acridine and its derivatives (9-phenylacridine and N-methyl-9-phenylacridinium iodide) has been studied and quantitative data on physical...