Pyrolysis of Alkanes: A Computational Approach.

In this study, we investigate the kinetic and thermodynamic aspects of thermal cracking reactions of short paraffin chains by density functional theory (DFT) methods. The thermal cracking reactions have been modeled for a series of shorter unbranched alkanes at 673 K by following a free-radical mechanism. Benchmark calculations have been carried out with different functionals (B3LYP, M06-2X, PBE0, BMK, B3PW91) and basis sets (6-31G(d,p), 6-311+G(d,p)) to determine the most suitable DFT method, and the results were compared to the available experimental data.

Array-based sensing of purine derivatives with fluorescent dyes.

Natural and synthetic purine derivatives such as caffeine, theophylline, 6-mercaptopurine and 8-chlorotheophylline are important drugs. Due to the structural similarity of these compounds, it is intrinsically difficult to prepare chemosensors for their selective optical detection. Here, we describe a sensor array which can be used to differentiate pharmacologically important purine derivatives with good accuracy.

Correction: Pattern-based sensing of aminoglycosides with fluorescent amphiphiles.

[This corrects the article DOI: 10.1039/C4SC00737A.].

Selective detection of Al(3+) and citric acid with a fluorescent amphiphile.

An amphiphilic fluorescent dye with a disulfonated BODIPY head group and a heptadecyl side chain is described. In buffered aqueous solution, the amphiphile can form aggregates with a critical micelle concentration of ∼20 μM. The aggregation of the dye is associated with a strong quenching of its fluorescence.

Atropisomeric dyes: axial chirality in orthogonal BODIPY oligomers.

A dissymmetrically substituted orthogonal BODIPY dimer and an orthogonal BODIPY trimer exist as two stable conformers, which are in fact atropisomeric enantiomers. The racemic mixture can be separated by HPLC using a chiral stationary phase. These enantiomeric derivatives hold great potential as chiral agents in asymmetric synthesis, fluorogenic/chromogenic sensing, and biological applications.

Tetrastyryl-BODIPY-based dendritic light harvester and estimation of energy transfer efficiency.

Versatile BODIPY dyes can be transformed into bright near-IR-emitting fluorophores by quadruple styryl substitutions. When clickable functionalities on the styryl moieties are inserted, an efficient synthesis of a light harvester is possible. In addition, clear spectral evidence is presented showing that, in dendritic light harvesters, calculations commonly based on quantum yield or emission lifetime changes of the donor are bound to yield large overestimations of energy transfer efficiency.

Fluorescence sensing of spermine with a frustrated amphiphile.

A charge-frustrated amphiphile composed of a pyrene-1,3,6-trisulfonate head group and an eicosane side chain can be used as a fluorescence chemosensor for spermine. The sensor allows the detection of spermine down to the nanomolar concentration range with good selectivity over closely related biogenic amines such as spermidine.

From virtual to physical: integration of chemical logic gates.

Integration by parts: advanced information processing at the molecular level requires integrated logic gates, which has to date been possible only virtually. Now, two independently working AND molecular logic gates are brought together by "click" chemistry to form integrated logic gates which respond exactly as predicted from such an integration scheme.