From halo-azasilylenes to halo-phosphasilylenes (X-CNSi vs. X-CPSi) at ab initio and DFT levelsTriplet silyleneHOMO–LUMOHCPSiFCPSiClCPSiBrCPSiPhosphasilacyclopropenylidene[(Phosphino)methylene]The higher the electropositivity of the substituents has been associated with the higher possibility of ...
Singlet–triplet energy splitting for 24 silylenic reactive intermediates, X–CNSi (where X=H, F, Cl and Br), are compared and contrasted at 11 levels of theory: B1LYP/6-31++G**, B3LYP/6-31++G**, B1LYP/6-311++G**, B3LYP/6-311++G**, MP3/6-31G*, MP3/6-311++G**, MP2/...