Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: theoretical design of synthetic strategies towards heterosumanenes

Abstract

Quantum mechanical calculations predict that larger heteroatom substituents on the periphery increase the feasibility of the crucial third ring closure in sumanene and are responsible for the accompanying modulations in the curvature, rigidity, stability and some of the physicochemical properties of the resulting heterosumanenes. Systematic application of semiempirical, ab initio, and DFT methods reveal that the qualitative trends obtained and our principal conclusions are independent of level of theory, albeit with minor quantitative differences.