Theoretical study on hypervalent carbon compounds

Abstract

Carbon is a central element in organic chemistry and it is commonly believed to obey the octet rule. Recently, Akiba et al. predicted and synthesized stable compounds having a penta-coordinate carbon atom, based on the concept of three-center four-electron bond (3c–4e). Kikuchi et al. clarified the existence of hexa-coordinate hypervalent carbon compound analogous to penta-coordinate carbon compound by ab initio calculations. However, the hexa-coordinate carbon compounds have not been synthesized so far. In the present study, we theoretically investigate the stability of hexa-coordinate hypervalent carbon compounds in relation to the substituent effect.