Hydrogenated polycyclic aromatic hydrocarbons: isomerism and aromaticity.

A simple model, based on connectivity (adjacency) matrices, is introduced to study the relative stability of hydrogenated polycyclic aromatic hydrocarbons (HPAHs). The model allows us to consider a very large number of isomeric structures for HPAHs of variable size and degree of hydrogenation, by taking into account the different positions available in each hydrogenation step. The validity of our approach is demonstrated by comparing, for a few selected cases, with the predictions of Density Functional Theory calculations.

Green synthesis of imine-based covalent organic frameworks in water.

Dynamic covalent bonds have been advantageously used to direct the synthesis of crystalline porous covalent organic frameworks (COFs). Unlike the standard synthetic protocols that involve harsh conditions, this work provides a high-yield "one-pot" green synthesis of imine-based COFs in water. Additionally, this aqueous synthesis can be performed under microwave conditions, considerably reducing the reaction time.

Organocatalytic vs. Ru-based electrochemical hydrogenation of nitrobenzene in competition with the hydrogen evolution reaction.

The electrochemical reduction of organic contaminants allows their removal from water. In this contribution, the electrocatalytic hydrogenation of nitrobenzene is studied using both oxidized carbon fibres and ruthenium nanoparticles supported on unmodified carbon fibres as catalysts. The two systems produce azoxynitrobenzene as the main product, while aniline is only observed in minor quantities.

The quasi-irreversible inactivation of cytochrome P450 enzymes by paroxetine: a computational approach.

The mechanism-based inactivation (MBI) of P450 by paroxetine was investigated by computational analysis. The drug-enzyme interactions were figured out through studying energy profiles of three competing mechanisms. The potency of paroxetine as P450's inhibitor was estimated based on the availability of two active sites for the MBI in the paroxetine structure.

Covalent organic framework nanosheets: preparation, properties and applications.

Covalent organic frameworks (COFs) are crystalline and porous materials with bi- or three-dimensional structures built up by connecting their molecular precursors by dynamic covalent bonds. Using bottom-up or top-down strategies, bi-dimensional COFs can be obtained as single- or few-layer materials, thus enlarging the family of 2D-materials based on graphene. The main advantage of 2D-materials based on COFs is the fact that they can be chemically designed, thus allowing the formation of á la carte materials with well-designed functionalities including their size and features of their pores.

Phthalocyanines and porphyrinoid analogues as hole- and electron-transporting materials for perovskite solar cells.

Organic-inorganic lead halide perovskite absorbers in combination with electron and hole transporting selective contacts result in power conversion efficiencies of over 23% under AM 1.5 sun conditions. The advantage of perovskite solar cells is their simple fabrication through solution-processing methods either in n-i-p or p-i-n configurations.

Dynamics of the photodissociation of ethyl iodide from the origin of the B band. A slice imaging study.

The photodissociation dynamics and stereodynamics of ethyl iodide from the origin of the second absorption B-band have been investigated combining pulsed slicFe imaging with resonance enhanced multiphoton ionization (REMPI) detection of all fragments, I(P), I*(P) and CH. The I*(P) atom action spectrum recorded as a function of the excitation wavelength permits one to identify and select the 0 origin of this band at 201.19 nm (49 704 cm).

Uracil grafted imine-based covalent organic framework for nucleobase recognition.

An imine-based covalent organic framework (COF) decorated in its cavities with uracil groups has shown selective recognition towards adenine in water. These results show how the confinement of the base-pair inside the COF's pores allows a remarkable selective recognition in aqueous media.

A velocity map imaging study of the photodissociation of the methyl iodide cation.

The photodissociation dynamics of the methyl iodide cation has been studied using the velocity map imaging technique. A first laser pulse is used to ionize methyl iodide via a (2 + 1) REMPI scheme through the 5pπ → 6p Rydberg state two-photon transition. The produced CHI(X[combining tilde]E) ions are subsequently excited at several wavelengths between 242 and 260 nm.