Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B−, N+, P+ and Si)

Abstract

Ab initio MO and DFT calculations predict that replacement of a single carbon by an isoelectronic species on the corannulene skeleton can effectively arrest the bowl shape or flatten it and the bowl rigidity, curvature and relative stabilties of the positional isomers are solely controlled by the size of the substituent and site of substitution.