Journal of Catalysis

Coordinates of structures used for vibrational calculations.

This data set includes estimated rates of acetone hydrogenation at zero time on stream for various species partial pressures and temperatures; a matlab script used for simple solution of the microkinetic model in a specified rate control scenario for a given initial parameter set and experimental conditions; and a matlab script that performs data reconciliation and parameter estimation.

The experimental data include both raw and processed data that present in the paper. The data are in the fomat of Origin.

The present study describes the synthesis of pharmaceutically relevant N-heterocycles like substituted quinolines, acridines and 1,8-naphthyridines in water under air using alcohols in presence of a new water soluble Ir-complex. The viability of this approach was demon-strated by the efficient synthesis of biologically active natural product (±)-galipinine and gram scale synthesis of various N-heteroaromatics. Kinetic experiments and DFT calculations suggested a concerted outer sphere mechanism for the dehydrogenation of alcohols.