Journal Article10.1021/JA0288744
Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states.
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TL;DR: General-gradient approximation and hybrid Hartree-Fock density functional theories in conjunction with basis sets of up to polarized triple-zeta quality have been applied to study the Stone-Wales transformation of buckminsterfullerene to yield a C(60) isomer of C(2)(v) symmetry with two adjacent pentagons.
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Abstract: General-gradient approximation (PBE) and hybrid Hartree−Fock density functional theories (B3LYP) in conjunction with basis sets of up to polarized triple-ζ quality have been applied to study the Stone−Wales transformation of buckminsterfullerene (BF) to yield a C60 isomer of C2v symmetry with two adjacent pentagons (#1809). In agreement with earlier investigations, two different transition states and reaction pathways could be identified for the rearrangement from BF to C60-C2v on the C60 potential energy surface (PES). One has C2 molecular point group symmetry with the two migrating carbon atoms remaining close to the fullerene surface. The other one has a high-energy carbene-like (sp3) structure where a single carbon atom is significantly moved away from the C60 surface. The carbene intermediate and the second transition state along the stepwise reaction path characterized previously at lower levels of theory do not exist as stationary points with the density functionals utilized here. The classical bar...
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