Prospects of Producing Hydrogen-Ammonia Fuel Based on Lithium Aluminum Amide

Russian Physics Journal - The paper presents the development of the statistical theory of phase transformation of lithium aluminum amide with the formation of ammonia. Free energies of phases are...     

Polarization Direction Finding and Concealed Ballistic Launch Detection

Russian Physics Journal - The possibility of simultaneous solution of three interrelated inverse problems: polarization direction finding of a flying ballistic object, determination of its...     

Admittance of Pentacene- Based Mis-Structures with Two-Layer Insulator SiO2–Al2O3

Russian Physics Journal - Experimental studies of the admittance of MIS structures based on pentacene with a two-layer insulator SiO2–Al2O3 and back contacts made of various materials (Au,...     

Size and Shape Effects in Optical Spectra of Silver and Gold Nanoparticles

Journal of Russian Laser Research - We report some theoretical results on the extinction, absorption, and scattering of light by individual silver and gold nanoparticles of different sizes and...     

Design,synthesis, and molecular docking studies of new [1,2,4]triazolo[4,3-a]quinoxaline derivatives as potential A2B receptor antagonists

Molecular Diversity - Many shreds of evidence have recently correlated A2B receptor antagonism with anticancer activity. Hence, the search for an efficient A2B antagonist may help in the...     

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

The European Physical Journal B - We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and its most recent development. The molecular dynamics framework is first...     

Unexpectedly Long Lifetime of the Excited State of Benzothiadiazole Derivative and Its Adducts with Lewis Acids

We report a study of photoluminescent properties of 4-bromo-7-(3-pyridylamino)-2,1,3-benzothiadiazole (Py-btd) and its novel Lewis adducts: (PyH-btd)₂(ZnCl₄) and [Cu₂Cl₂(Py-btd)₂{PPO}₂]·2C₇H₈ (PPO = tetraphenyldiphosphine monoxide), whose crystal structure was determined by X-ray diffraction analysis. Py-btd exhibits a lifetime of 9 microseconds indicating its phosphorescent nature, which is rare for purely organic compounds. This phenomenon arises from the heavy atom effect: the presence of a bromine atom in Py-btd promotes mixing of the singlet and triplet states to allow efficient singlet-to-triplet intersystem crossing. The Lewis adducts also feature a microsecond lifetime while emitting in a higher energy range than free Py-btd, which opens up the possibility to color-tune luminescence of benzothiadiazole derivatives.     

Isolation of a Novel Polyketide from Neodidymelliopsis sp.

Fungi have become an invaluable source of bioactive natural products, with more than 5 million species of fungi spanning the globe. Fractionation of crude extract of Neodidymelliopsis sp., led to the isolation of a novel polyketide, (2Z)-cillifuranone (1) and five previously reported natural products, (2E)-cillifuranone (2), taiwapyrone (3), xylariolide D (4), pachybasin (5), and N-(5-hydroxypentyl)acetamide (6). It was discovered that (2Z)-cillifuranone (1) was particularly sensitive to ambient temperature and light resulting in isomerisation to (2E)-cillifuranone (2). Structure elucidation of all the natural products were conducted by NMR spectroscopic techniques. The antimicrobial activity of 2, 3, and 5 were evaluated against a variety of bacterial and fungal pathogens. A sodium [1-¹³C] acetate labelling study was conducted on Neodidymelliopsis sp. and confirmed that pachybasin is biosynthesised through the acetate polyketide pathway.     

Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study

The potential role of cyanide-bridged platinum-iron complexes as an anti-cancer Pt(IV) prodrug is studied. We present design principles of a dual-function prodrug that can upon reduction dissociate and release concurrently six cisplatin units and a ferricyanide anion per prodrug unit. The prodrug molecule is a unique complex of hepta metal centers consisting of a ferricyanide core with six Pt(IV) centers each bonded to the Fe(III) core through a cyano ligand. The functionality of the prodrug is addressed through density functional theory (DFT) calculations.     

Towards a Molecular Understanding of Cation-Anion Interactions and Self-aggregation of Adeninate Salts in DMSO by NMR and UV Spectroscopy and Crystallography

Rare anionic forms of nucleic acids play a significant biological role and lead to spontaneous mutations and replication and translational errors. There is a lack of information surrounding the stability and reactivity of these forms. Ion pairs of mono-sodium and -potassium salts of adenine exist in DMSO solution with possible cation coordination sites at the N1, N7 and N9 atoms of the purine ring. At increasing concentrations π-π stacked dimers are the predominant species of aggregates followed by higher order aggregation governed by coordination to metal cations in which the type of counter ion present has a central role in the aggregate formation.