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Breaking the Isolated Pentagon Rule by Encapsulating Xe2 in C60: The Guest Defines the Shape of the Host

Author : Dr Sudip Pan

Year : 2016

Publisher : Wiley-Blackwell

Source Title : ChemistrySelect

Document Type :

Abstract

While many fullerenes obeying the isolated pentagon rule (IPR) are experimentally known, isomers which violate this rule may become accessible via endohedral encapsulation of a guest molecule. Density functional theory computations predict a lower energy of non-IPR endohedral noble gas fullerenes over IPR analogues, specifically when C60 encapsulates a Xe dimer! So, the guest defines the shape of the carbon fullerene.