MNDO study of phosphine- and amine-substituted silicenium ions

✍ Scribed by S.A. Godleski; D.J. Heacock; J.M. McKelvey

• Book ID: 104219636
• Publisher: Elsevier Science
• Year: 1982
• Tongue: French
• Weight: 303 KB
• Volume: 23
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/s0040-4039(00)85626-9

✦ Synopsis

MNDO calculations indicate that substituted phosphines (PR,) and amines (NR,) are capable of providing considerable stabilization to silicenium ions. Ab initio calculations have been used to survey the ability of simple first (Li + F)"' ____ and second row (P e C1)3 substituents to stabilize trivalent silicon cations (silicenium ions). The substantial success of MNDO' semi-empirical calculations in describing molecules containing second row elements (Si,5'6 P,'-l' S,11-13 Cl'+) suggested their utilization in the silicenium ion problem. Application of the MNDO methodology to silicenium ions substituted by simple first and second row hydrides showedI a good qualitative agreement with non-empirical theory with regard to both energies and geometries.