Exohedral Complexation of B-40, C-60 and Arenes with Transition Metals: A Comparative DFT Study

Karmodak, Naiwrit and Jemmis, Eluvathingal D (2016) Exohedral Complexation of B-40, C-60 and Arenes with Transition Metals: A Comparative DFT Study. In: CHEMISTRY-AN ASIAN JOURNAL, 11 (23). pp. 3350-3354.

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Abstract

Holes are inevitable in borospherenes. The surface topography of B-40 and its pi MOs isolobal to benzene allow for better eta(7)-, eta(6)- and eta(3)- exohedral complexation with transition metal fragments than it is possible with C-60 and arenes. eta(7)-complexes of B-40 is lower in energy than the eta(6)- complexes for metal fragments such as C5H5Mn, C4H4Fe, and C3H3Co that have relatively diffuse frontier orbitals. The fragment C6H6Cr prefers eta(6)-coordination. Near-isodesmic equations based on density functional theory computations of the transition metal complexes of B-40, C-60 and C6H6 support these anticipations. Transition metal complexation increases the stability of B-40.

Item Type:	Journal Article
Publication:	CHEMISTRY-AN ASIAN JOURNAL
Publisher:	WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY
Additional Information:	Copy right for this article belongs to the WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	08 Mar 2017 10:05
Last Modified:	08 Mar 2017 10:05
URI:	http://eprints.iisc.ac.in/id/eprint/56306

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