Exohedral complexes of large fullerenes, a theoretical approach

Bertha Molina; Liliana Pérez-Manríquez; Roberto Salcedo

doi:10.1007/s00894-017-3346-4

Exohedral complexes of large fullerenes, a theoretical approach

J Mol Model. 2017 May;23(5):171. doi: 10.1007/s00894-017-3346-4. Epub 2017 Apr 27.

Authors

Bertha Molina¹, Liliana Pérez-Manríquez², Roberto Salcedo³

Affiliations

¹ Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
² Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
³ Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico. salcevitch@gmail.com.

PMID: 28451883
DOI: 10.1007/s00894-017-3346-4

Abstract

The possibility of existence of exohedral organometallic complexes of fullerenes larger than C₆₀ in which their coordination can have η⁶ hapticity was studied from a theoretical point of view. Complexes containing C₇₀, C₇₄ or C₆₀ cages, as well as cyclopentadienyl (Cp), pentamethyl-cyclopentadienyl (Me₅Cp), benzene rings and hexamethyl-phenyl (Me₆Ph) fragments as ligands, were designed and studied. The results show that many of these molecules can be thermodynamically stable and can have electronic interesting behavior.

Keywords: DFT; Large fullerenes; exohedral complexes.