Journal of Physical Chemistry A, Vol.125, No.4, 933-942, 2021
How Long Can A C-C sigma-Single Bond Be?
In a specifically designed molecular structure, two sp(2) hybridized carbon atoms align their unhybridized 2p(z) orbitals in the same orientation to form an extremely long C-2pz-C-2pz sigma-single bond that goes beyond 3 angstrom in length. This new type of C-C sigma-bond (coined as a fringe bond) can be made more than 1 angstrom longer than the current experimental world record (similar to 1.8 angstrom) and 300 kJ/mol weaker than the ordinary C-C sigma-bond (similar to 330 kJ/mol). If such molecular monomers are polymerized into infinite chains, the extended long C-C saturated sigma-bonding framework manifests band gaps similar to those of some conventional iconic organic-conducting polymers based on conjugated networks of unsaturated bonds.