Theoretical study of reactions of atomic carbon with some π-systems

Computational studies generated a series of “half sandwich” systems involving carbon atoms and a variety of π-compounds. These structures represent a new class of carbon compounds with free energies of formation ranging from −145.8 to −161.3 kcal/mol at the M06-2X/cc-pVDZ level. Wiberg bond indices showed that pentavalent carbon is partially bound to each of the ring carbons of 1,3-cyclopentadienylidine and substituted derivatives.