ePrints@IIScePrints@IISc Home | About | Browse | Latest Additions | Advanced Search | Contact | Help

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.

[img] PDF
Che_Asi_Jou_11-23_3350_2016.pdf - Published Version
Restricted to Registered users only

Download (1MB) | Request a copy
Official URL: http://dx.doi.org/10.1002/asia.201601301

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
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
Depositing User: Id for Latest eprints
Date Deposited: 08 Mar 2017 10:05
Last Modified: 08 Mar 2017 10:05
URI: http://eprints.iisc.ac.in/id/eprint/56306

Actions (login required)

View Item View Item