Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues

The trishomocyclopropenyl cation and related species were investigated at the Becke3PW91/6-311G(d,p) and MP4(SDQ)/6-311G(d,p) levels of theory. The bonding was characterized on the basis of atoms-in-molecules (AIM) theory, as well as in terms of basins and their populations within the electron-localization function (ELF) framework. There are no pentacoordinated carbons in the trishomocyclopropenyl cation, although it is stabilized by …