Vincent Robert

TL;DR: Brothers and enemies: Anion-π and cation-π interactions act in a synergistic way when gathered in the molecular cavity of a hemicryptophane host, affording an efficient contribution in zwitterion recognition.

TL;DR: The heteroditopic hemicryptophane 1, which bears a tripodal anion binding site and a cation recognition site in the molecular cavity, proved to be an efficient ion-pair receptor.

TL;DR: The findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals.

TL;DR: In this article, a three-coordinate high-spin (S = 2) alkyl N-heterocyclic carbene complexes of the type Fe(NHC)R2, NHC = SIPri, IPri, R = CH2SiMe3, CH2C6H5, were prepared by the alkylation of FeCl2(THF)1.5 with one equivalent per Fe of MgR2.

TL;DR: Wave function configuration interaction calculations (DDCI) support a description where both inter- and intramolecular pathways coexist with a preeminent role of H bonds, and the possibility to generate leading exchange coupling through weak bonds is evidenced by means of wave function-based calculations.