Controlling the molecular arrangement of racemates through weak interactions: the synergy between π-interactions and halogen bonds.

POX and NX halogen bonds in combination with π-stacking interactions lead to the sorting of π-extended R- and S-isomers. Theoretical calculations point to a positive synergistic effect between the π-interactions and the halogen bonds to be the origin of such phenomena. As a result, enantiomeric building blocks form homoleptically connected quadrangular structures.

Azobenzene-functionalized iridium(III) triscyclometalated complexes.

Twelve Ir(iii) triscyclometalated compounds containing up to three azobenzene fragments on their structure have been synthesized based on photochromic 2-phenylpyridyl type ligands . These complexes are intended to study the possibility of transferring the photochromicity of the azobenzene fragment to the organometallic compound, and the effect of the substitution pattern, relative distance of the azobenzene to the metal centre, and number of azobenzenes on their properties.

Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions.

Computational calculations represent a very useful tool to study separately the occurrence of thermal and non-thermal effects of microwave irradiation through the determination of the thermodynamic and kinetic parameters of the reaction. In this paper, we approach the computational study of two previously reported cycloaddition reactions. All of the outcomes indicate the presence of a thermal effect alone for the microwave irradiation that produces changes in the regioselectivity or in the reaction mechanism.