Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.     

Aspects of spin-orbit effects in compounds containing heavy elements

This perspective article discusses some widely-known and some less-known consequences of spin-orbit effects in inorganic chemistry, and provides a brief outline of the theoretical methods currently in use, along with a discussion of recent developments and selected applications. This is of critical importance in the interpretation of the electronic delocalization, optical and magnetic properties and Jahn–Teller effects of compounds containing heavy elements.     

A water- and sulfurization-free solution route to Cu2-xZn1+xSnS4

Zinc-rich/copper-poor Cu_2-xZn_1+xSnS₄ (x = 0.2, CZTS) has been successfully produced in film and powder form using two non-aqueous solutions (of metal salts and thiourea) without the need for sulfurization during the annealing phase. A reaction route is proposed and the choices of the solvents (water, ethyleneglycol, ethanol, methanol) and of the tin source (tin chloride pentahydrate or anhydrous) discussed and justified. A pure and coarse-grained material is obtained with a mix of metal salts in methanol and thiourea in ethylene glycol. The tin pentahydrate salt seems a better alternative to the commonly used anhydrous chloride.     

Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites

Attempts to optimize heterogeneous catalysis often lack quantitative comparative analysis. The use of kinetic modelling leads to rate (k) and relative sorption equilibrium constants (K), which can be further rationalized using Quantitative Structure-Property Relationships (QSPR) based on Multiple Linear Regressions (MLR). Friedel-Crafts acylation using commercial and hierarchical BEA zeolites as heterogeneous catalysts, acetic anhydride as the acylating agent, and a set of seven substrates with different sizes and chemical functionalities were herein studied. Catalytic results were correlated with the physicochemical properties of substrates and catalysts. From this analysis, a robust set of equations was obtained allowing inferences about the dominant factors governing the processes. Not entirely surprising, the rate and sorption equilibrium constants were found to be explained in part by common factors but of opposite signs: higher and stronger adsorption forces increase reaction rates, but they also make the zeolite active sites less accessible to new reactant molecules. The most relevant parameters are related to the substrates’ molecular size, which can be associated with different reaction steps, namely accessibility to micropores, diffusion capacity, and polarizability of molecules. The relatively large set of substrates used here reinforces previous findings and brings further insights into the factors that hamper/speed up Friedel-Crafts reactions in heterogeneous media.     

Physical methods for genetic plant transformation

Production of transgenic plants is a routine process for many crop species. Transgenes are introduced into plants to confer novel traits such as improved nutritional qualities, tolerance to pollutants, resistance to pathogens and for studies of plant metabolism. Nowadays, it is possible to insert genes from plants evolutionary distant from the host plant, as well as from fungi, viruses, bacteria and even animals. Genetic transformation requires penetration of the transgene through the plant cell wall, facilitated by biological or physical methods. The objective of this article is to review the state of the art of the physical methods used for genetic plant transformation and to describe the basic physics behind them.     

Quenching of I (2P1/2) by halogen cyanides

Relaxation rate constants for the collisional deactivation of I (²P_1/2) by halogen cyanides were measured by time resolved atomic absorption. The values obtained were (1.2 ± 0.1) × 10^?15, (5.2 ± 0.7) × 10^?15, and (2.6 ± 0.4) × 10^?14 cm³ molecule^?1 s^?1 for ClCN, BrCN, and ICN, respectively. Quenching efficiencies are discussed in view of the stability of linear molecules to form the transient complex as well as the similarities assumed between halogen cyanides and interhalogen diatomic molecules.     

Die getrocknete Kollodiummembran

Ohne Zusammenfassung Die experimentellen Arbeiten wurden 1922 bis 25 in der Universit?t Nagoya, Japan, in Gemeinschaft mit Fujita und Dokan und von 1926–29 in der Johns-Hopkins-University in Baltimore in Gemeinschaft mit Perlzweig, Ellsworth und besonders Weech ausgeführt.     

Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study

Saturated nanotubes consisting of 2–10 and 20 layers of cyclic units of six-membered rings, each one having a pyrimidine-like framework (i.e., –C–C–C–N–C–N–), were studied by quantum chemistry methods using Density Functional Theory (DFT) at the B3LYP/6-31G* level of theory. Four different nanotube (NT) configurations were theoretically studied in this work. They were formed by covalently arranging each layer over the other, with uniform relative rotations of 0°, 60°, 120°, and 180° with respect to each of the layers. Different structures can be created by modulating the relative rotation as layers are added to the main nanostructure. NTs with a relative rotation of 60° showed both greater stabilities and highest potential for catalytic activity. All of them showed band gaps of around 0.2 eV. Charges and other properties can be controlled by appropriate layer arrangement. The studied families of NTs have a very small diameter and could find potential applications in chemistry, physics, and medicine.     

Ueber die Adsorption der Neutralsalze

Ohne Zusammenfassung     

Synthesis and stabilization of subnanometric gold oxide nanoparticles on multiwalled carbon nanotubes and their catalytic activity

Small gold nanoclusters in a very narrow size distribution (1.1 ± 0.5 nm) have been stabilized onto multiwalled carbon nanotubes (MWCNT). Theoretical studies supported by XPS and (16)O(2)/(18)O(2) isotopic exchange experiments have shown that, on small gold nanoparticles (0.9-1.5 nm), dissociation of molecular O(2) and formation of a surface oxide-like layer is energetically favorable and occurs at room temperature, while O(2) recombination and desorption involves a larger activation barrier. CO titration experiments and theoretical studies demonstrate that the reactivity of the oxidized particles toward CO does not only depend on particle size but also on oxygen coverage. The oxidation-reduction process described is reversible, and the oxidized nanoparticles are active in the epoxidation of styrene with air.