Planar pentacoordinate carbon in [XC7H2]2+ (X = Be and Mg) and its derivatives†
Pratik Sarkar,Krishnan Thirumoorthy,Anakuthil Anoop,Venkatesan S. Thimmakondu
Physical Chemistry Chemical Physics Pub Date : 10/19/2022 00:00:00 , DOI:10.1039/D2CP03299F
Abstract

The planar pentacoordinate carbon (ppC) atom is theoretically established here in [XC7H2]2+ and [XSi2C5H2]2+, where X = Be and Mg, using density functional theory. Inclusion compounds with alkali and alkaline earth metal ions are identified with the monomer units of tricyclic C7H2 and Si2C5H2 isomers with a planar tetracoordinate carbon (ptC) atom. While all alkali and some alkaline earth metals (Ca2+, Sr2+, and Ba2+) stabilize the ptC isomer in both cases, Be2+ and Mg2+ ions form a bond directly with the ptC atom, thus making it a ppC atom. The theoretical binding energies computed at the PBE0-D3/def2-TZVP level of theory are ∼−9.68, −10.42, −5.85, and −5.47 eV for [BeC7H2]2+, [BeSi2C5H2]2+, [MgC7H2]2+, and [MgSi2C5H2]2+, respectively.

Graphical abstract: Planar pentacoordinate carbon in [XC7H2]2+ (X = Be and Mg) and its derivatives