In Silico Characterization and Prediction of Thiourea-like Neutral Bidentate Halogen Bond Catalysts

Preorganization is a common strategy to align halogen bond (XB) donors to form two or more halogen bonds simultaneously. Previous approaches have utilized various non-covalent interactions such as steric interaction,...

Iron(ii) complexes of tris(2-pyridylmethyl)amine (TPMA) and neutral bidentate ligands showing thermal- and photo-induced spin crossover

Three compounds of tetradentate TPMA and a neutral bidentate ligand with non-centrosymmetric space groups exhibit spin-crossover, which can be tuned by the bidentate ligand.

From Chlorosilyliumylidene Complexes to Cyclic Silylones with an Electron-Rich Silicon(0) Atom

Molecular silicon(0) species L→Si←L (L = N-heterocyclic carbenes, phosphanes, etc.), termed as silylones, have attracted significant attention. By employing the neutral bidentate bis-NHC ligand the unprecedented bis(carbene) chlorosilyliumylidene complex 1 could be isolated, in which both HOMO and LUMO are mainly localized on the silicon(II) atom according to DFT calculations./1/ Thus, dechlorination of 1 by sodium naphthalenide led to the first isolable cyclic silylone (siladicarbene) 2 featuring an electron-rich silicon(0) atom due to the weak π-acceptor character of the NHC supporting ligand.