Theoretical investigations on the electronic and structural properties of stannacyclopropylidenoids and plumbacyclopropylidenoids

Abstract

The theoretical calculations at the MP2 and WB97XD levels have been carried out to investigate the isomeric structures, energies and properties of heavycyclopropylidenoids (C2H4MLiBr, M = Sn or Pb). The theoretical calculations indicate that the inverted (I) forms of Sn and Pb analogues are energetically more stable than others. No tetrahedral structure for the title plumbacyclopropylidenoid has been located as a minimum on the potential energy surface. Moreover, frontier molecular orbitals (FMO) and molecular electrostatic potential maps (MEP) have been achieved at the MP2 level.