A Quantum-Chemical Study Of Boro-Fullerenes B60H60, B60F30H30, And B60F60

O.B. OÑA; M. FERRER; D.R. ALCOBA; A. TORRE; L. LAIN; G.E. MASSACCESI; D.J. KLEIN; I. ALKORTA; J. ELGUERO; J.M. OLIVA-ENRICH

COMPUTATIONAL AND THEORETICAL CHEMISTRY

Elsevier B.V.

Lugar: Amsterdam; Año: 2023 vol. 1220 p. 113987 - 113987

2210-271X

The one-to-one structural correspondence between any conjugated hydrocarbon CnHm and the borane BnHm+n is extended here to pure conjugated carbon systems. We study the closo-borane B60H60 system, isoelectronic with the Buckminsterfullerene C60, and the fluorine substituted systems B60F30H30 and B60F60, all of them with icosahedral Ih symmetry. All these systems, except B60(F30)in(H30)out, correspond to energy minima in the potential energy hypersurface. Selected electronic structure methods are used to characterize these molecules: molecular electrostatic potentials (MEP), atomic charges, bond orders, and topological properties of the electron density within the quantum theory of atoms-in-molecules (QTAIM) and electron localization function (ELF) theory. In the particular case of B60H60 we use the recently developed Hückeloid model for planar boranes. The stability of the energy minimum of the B60F60 icosahedral structure could have its origin in F⋅⋅⋅F attractive interactions of the inner fluorine atoms of the cage.