title: Exohedral Complexation of B40, C60and Arenes with Transition Metals: A Comparative DFT Study.
abstract: Holes are inevitable in borospherenes. The surface topography of B40and its π MOs isolobal to benzene allow for better η7-, η6- and η3- exohedral complexation with transition metal fragments than it is possible with C60and arenes. η7-complexes of B40is lower in energy than the η6-complexes for metal fragments such as C5H5Mn, C4H4Fe, and C3H3Co that have relatively diffuse frontier orbitals. The fragment C6H6Cr prefers η6-coordination. Near-isodesmic equations based on density functional theory computations of the transition metal complexes of B40, C60and C6H6support these anticipations. Transition metal complexation increases the stability of B40.
authors.affiliation: Inorganic and Physical chemistry Department, Indian Institute of Science, Bangalore, 560012, Karnataka, India.
authors.forename: Naiwrit
authors.initials: N
authors.lastname: Karmodak
authors.affiliation: Inorganic and Physical chemistry Department, Indian Institute of Science, Bangalore, 560012, Karnataka, India.
authors.forename: Eluvathingal D
authors.identifier: http://orcid.org/0000-0001-8235-3413
authors.initials: ED
authors.lastname: Jemmis
keywords: aromaticity; borospherenes; cluster molecules; density functional calculations; isolobal analogy