Aircraft selection modeling: a multi-step heuristic to enumerate airlift alternatives

Annals of Operations Research - We consider the use of the new C-130J-30 aircraft for long distance (strategic) cargo movement. Currently, only large aircraft, the C-5 and the C-17, are identified...     

Functional Organic Semiconductors Based on Bay‐Annulated Indigo (BAI)

The advancement of organic electronics has been continually pushed by the need for stable and high performance acceptor materials. By utilizing inexpensive and stable indigo dye as a starting material, Bay‐Annulated Indigo (BAI) provides a new motif for the development of semiconducting materials. Modular and straightforward synthesis makes BAI an outstanding platform for molecular design, while excellent stability, strong absorption, and high ambipolar mobility render BAI‐based materials excellent candidates for organic electronics. BAI‐based polymers and small molecules have taken advantage of these properties to show promising results in a variety of applications.     

Enantioselective C2-Alkylation of Indoles through a Redox-Relay Heck Reaction of 2-Indole Triflates

A palladium-catalyzed enantioselective redox-relay Heck reaction of 2-indole triflates and disubstituted alkenes is reported. This process combines readily available indole triflates with a variety of alkenes to afford a range of indole derivatives bearing a stereocenter adjacent to C2. Enantioselectivity is achieved through use of a simple pyridine-oxazoline ligand. Tuning the electronics of the indole, through judicious choice of N-protecting group, is required to ensure selective β-hydride elimination away from the indole core. Utility of this method is highlighted in a modular formal synthesis of an S1P₁ agonist precursor developed by Merck.     

Structure of Amido Pyridinium Betaines: Persistent Intermolecular C−H⋅⋅⋅N Hydrogen Bonding in Solution

A hydrogen bond of the type C?H???X (X=O or N) is known to influence the structure and function of chemical and biological systems in solution. C?H???O hydrogen bonding in solution has been extensively studied, both experimentally and computationally, whereas the equivalent thermodynamic parameters have not been enumerated experimentally for C?H???N hydrogen bonds. This is, in part, due to the lack of systems that exhibit persistent C?H???N hydrogen bonds in solution. Herein, a class of molecule based on a biologically active norharman motif that exhibits unsupported intermolecular C?H???N hydrogen bonds in solution has been described. A pairwise interaction leads to dimerisation to give bond strengths of about 7 kJ mol^?1 per hydrogen bond, which is similar to chemically and biologically relevant C?H???O hydrogen bonding. The experimental data is supported by computational work, which provides additional insight into the hydrogen bonding by consideration of electrostatic and orbital interactions and allowed a comparison between calculated and extrapolated NMR chemical shifts.