Evaluation of Mono and Bimetallic Ferrocene-Based 1,2,3-Triazolyl Compounds as Burning Rate Catalysts for Solid Rocket Motor.

We reported mono and bimetallic ferrocene-based 1,2,3-triazolyl compounds as potential burning rate catalysts in their neutral and ionic forms. All complexes reported here were characterized using H and C NMR, elemental analysis, and Mössbauer spectroscopy, which was performed for neutral and oxide compounds. The complexes present quasireversible redox potentials with higher oxidative ability than ferrocene and catocene under the same conditions.

Cluster of Hexamolybdenum [MoCl] for Sensing Nitroaromatic Compounds.

This contribution describes a novel method for the detection of trace amounts of trinitrotoluene (TNT) using a cluster of hexamolybdenum with general formula [MoCl]. The molybdenum cluster was characterized by UV-visible, FT-IR, and fluorescence techniques, and the synthesis was efficient and reproducible. The evaluation of the molybdenum cluster by TNT detection was perfomed by fluoresecent measurements, and the results were interpreted by the Stern-Volmer equation, obtaining values of 2.

Mechanistic Insights into the Thermal Decomposition of Ammonium Perchlorate: The Role of Amino-Functionalized Magnetic Nanoparticles.

This work reports the characterization and application of two promising nanocatalysts for the thermal decomposition of ammonium perchlorate (AP). To obtain these composite materials, magnetite nanoparticles (FeO NP) were functionalized with two different amine derivative groups, tertiary amine (FeO NP-A1) and quaternary amine. X-ray photoelectron spectroscopy and differential scanning calorimetry provided mechanistic insights into the thermal decomposition of AP.

Heterobimetallic Catalysts for the Thermal Decomposition of Ammonium Perchlorate: Efficient Burning Rate Catalysts for Solid Rocket Motors and Missiles.

We show the synthesis and characterization of four heterobimetallic compounds derived from -indacene of general formula [{(CO)Mn}--Ic-{MCp*}] with M = Fe, Co, Ni, and Ru; = 0, 1+. The complexes reported here were characterized by H and C NMR, elemental analysis and FT-IR. Additionally, the X-ray crystal structure of [(CO)Mn--Ic-FeCp*] () and Mössbauer spectra are reported.

Nanohybrids of reduced graphene oxide and cobalt hydroxide (Co(OH)|rGO) for the thermal decomposition of ammonium perchlorate.

The catalytic activity of nanoparticles of cobalt hydroxide supported on reduced graphene oxide, Co(OH)|rGO, was studied for the decomposition of ammonium perchlorate (AP), the principal ingredient of composite solid propellants. Co(OH)|rGO was synthesized by an reduction method, which avoided the application of extremely high temperatures and harsh processes. rGO stabilized the nanoparticles effectively and prevented their agglomeration.

Graphene Oxide Quantum Dots as the Support for the Synthesis of Gold Nanoparticles and Their Applications as New Catalysts for the Decomposition of Composite Solid Propellants.

Graphene oxide quantum dot (GOQD) and reduced GOOD (rGOQD) were synthetized using a simple and straight methodology based on an oxidative treatment and sonication. GOQD and rGOQD were used as supporting agents for the in situ generation of gold nanoparticles, avoiding the use of additional stabilizers. GOQD resulted as a better support than rGOQD because of the presence of higher functional groups that can interact with gold.

Novel synthesis of copper nanoparticles supported on reduced graphene oxide and its application as a new catalyst for the decomposition of composite solid propellants.

The catalytic activity of graphene oxide (GO), reduced graphene oxide (rGO), copper nanoparticles (CuNP) and rGO supported copper nanoparticles (rGO|CuNP) was investigated for the thermal decomposition of ammonium perchlorate (AP). GO was synthesized using a methodology based on hydrophilic oxidation, while an environmentally friendly and non-toxic reducing agent, l-ascorbic acid, was applied for the reduction of copper and GO. The supporting rGO reduced the mean size of the copper nanoparticles from approximately 6 to 2 Å due to the presence of stabilizing functional groups on the graphitic structure.

Structure-Activity Relationships Based on 3D-QSAR CoMFA/CoMSIA and Design of Aryloxypropanol-Amine Agonists with Selectivity for the Human β3-Adrenergic Receptor and Anti-Obesity and Anti-Diabetic Profiles.

The wide tissue distribution of the adrenergic β3 receptor makes it a potential target for the treatment of multiple pathologies such as diabetes, obesity, depression, overactive bladder (OAB), and cancer. Currently, there is only one drug on the market, mirabegron, approved for the treatment of OAB. In the present study, we have carried out an extensive structure-activity relationship analysis of a series of 41 aryloxypropanolamine compounds based on three-dimensional quantitative structure-activity relationship (3D-QSAR) techniques.

The [Mo₆Cl] Cluster is Biologically Secure and Has Anti-Rotavirus Activity In Vitro.

The molybdenum cluster [Mo₆Cl] is a fluorescent component with potential for use in cell labelling and pharmacology. Biological safety and antiviral properties of the cluster are as yet unknown. Here, we show the effect of acute exposition of human cells and red blood cells to the molybdenum cluster and its interaction with proteins and antiviral activity in vitro.

Computational Study of C NMR Chemical Shift Anisotropy Patterns in CH and [CH]. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif.

Corannulene, CH, exhibits a concave surface in the ground state that is able to experience a bowl-to-bowl inversion through a planar conformation. Such a structure is the smaller example resembling an isolated-pentagon motif, as a relevant fragment in fullerene chemistry. Here, we explored the differences between bowl and planar conformations involving both energetic and C NMR properties, for the neutral and tetraanionic species by using density functional theory (DFT) methods.

2D-QSAR and 3D-QSAR/CoMSIA Studies on a Series of (R)-2-((2-(1H-Indol-2-yl)ethyl)amino)-1-Phenylethan-1-ol with Human β₃-Adrenergic Activity.

The β₃ adrenergic receptor is raising as an important drug target for the treatment of pathologies such as diabetes, obesity, depression, and cardiac diseases among others. Several attempts to obtain selective and high affinity ligands have been made. Currently, Mirabegron is the only available drug on the market that targets this receptor approved for the treatment of overactive bladder.

Combined CoMFA and CoMSIA 3D-QSAR study of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor.

The preceding years have brought an exponential increase in our understanding of the endocannabinoid system (ECS), including the knowledge of CB1 and CB2 cannabinoid receptors, endocannabinoids, and the enzymes that synthesize and degrade endocannabinoids. Among these ECS components CB2 receptors have been the subject of considerable attention, primarily due to their promising therapeutic potential to treat numerous pathologies while avoiding the adverse psychotropic effects that can accompany CB1 receptor-based therapies. Recently, our research group has reported a new series of non-cytotoxic benzo[d]imidazoles and benzo[b]thiophenes displaying high CB2/CB1 selectivity index.

Influence of Ag(+) on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations.

The complexation of metal cations into a host-guest situation is particularly well exemplified by [2.2.2]paracyclophane and Ag(I), which leads to a strong cation-π interaction with a specific face of the host molecule.

3D-QSAR/CoMFA-based structure-affinity/selectivity relationships of aminoalkylindoles in the cannabinoid CB1 and CB2 receptors.

A 3D-QSAR (CoMFA) study was performed in an extensive series of aminoalkylindoles derivatives with affinity for the cannabinoid receptors CB1 and CB2. The aim of the present work was to obtain structure-activity relationships of the aminoalkylindole family in order to explain the affinity and selectivity of the molecules for these receptors. Major differences in both, steric and electrostatic fields were found in the CB1 and CB2 CoMFA models.

Dihydrogen activation by a tungsten-alkylidyne complex: toward photoredox chromophores that deliver renewable reducing equivalents.

The d(1) tungsten-alkylidyne radical [W(CPh)(dppe)2Cl](+) reacts with H2 to give the d(0) hydride [W(CPh)(H)(dppe)2Cl](+), which on deprotonation yields the d(2) photoredox chromophore W(CPh)(dppe)2Cl. This family of reactions results in a cycle by which renewable H2 provides the reducing equivalents for photochemical reductions.

Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.

Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,i]-anthracene and dicyclopenta-[b,l]-tetracene. Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.