In this work, thermal degradation behavior of a fuel-rich energetic mixture containing epoxy binder was studied by thrmogravimetric analysis and differential scanning calorimetry under dynamic nitrogen atmosphere at different heating rates. Variation of the thermal degradation activation energy of the mixture was evaluated by differential and integral isoconversional methods via ...

the synthesis of 3-amino-1-nitroguanidine (3-anq) and 5-hydrazino tetrazole (5-ht) derivatives as new energetic materials are described. reaction of 3-anq with triethyl orthoformate leads to the formation of 3-nitramino triazole while no reaction was observed whit 5-ht. addition of nan3 to a mixture of 3-anq and triethyl orthoformate, afforded 1-nitroguanidyl tetrazole in excellent yield. on th...

ConspectusAre all protein interactions fully optimized? Do suboptimal compromise specificity? What is the functional impact of frustration? Why does evolution not optimize some contacts? Proteins and their complexes are best described as ensembles states populating an energy landscape. These vary in breadth from narrow clustered around a single average X-ray structure to broader encompassing fe...

The simultaneous interactions of an anion and a cation with a π system were investigated by MP2 and M06-2X theoretical calculations. Indole was chosen as a model π system for its relevance in biological environments. Two different orientations of the anion, interacting with the N-H and with the C-H groups of indole, were considered. The four cations (Na(+), NH4(+), C(NH2)3(+) and N(CH3)4(+)) an...

Although less famous than low-spin trivalent cobalt found in [CoIII(NH3)6?xClx]Cl3?x (x ? 3), which was exploited by Alfred Werner during the early part of 20th century for establishing basic rules coordination chemistry, related chromium complexes exhibit comparable kinetic inertness, a rare property along 3d-transition series. The associated slow isomerisation processes are compatible with is...

A triazole, 2-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)phenol, has been prepared from 2-hydroxybenzoic acid by routine multi-step chemical synthesis. It was then used in synthesizing two different Schiff base ligands (L1 and L2). Their respective oxovanadium (IV) complexes (ML1 ML2) were consequently synthesized characterized experimental techniques like elemental analysis, FTIR spectroscopy, ...

The present study analyzed binding of Cu(2+) to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character ...

Experimental (IR and Raman) and theoretical (Kohn-Sham calculations) methods are used in a combined analysis aimed at refining the available structural data concerning the molecular guests in channels formed by stacked dibenzo-18-crown-6 (DB18C6) crown ether. The calculations are performed for a simplified model comprising isolated DB18C6 unit and its complexes with either H2O or H3O+ guests, w...