The dynamic behavior of the exohedral transition metal complexes of B-40 : eta(6)- and eta(7)-B40Cr(CO)(3) and Cr(CO)(3)-eta(7)-B-40-eta(7)-Cr(CO)(3)

Karmodak, Naiwrit and Jemmis, Eluvathingal D (2017) The dynamic behavior of the exohedral transition metal complexes of B-40 : eta(6)- and eta(7)-B40Cr(CO)(3) and Cr(CO)(3)-eta(7)-B-40-eta(7)-Cr(CO)(3). In: JOURNAL OF CHEMICAL SCIENCES, 129 (7, SI). pp. 1061-1067.

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Abstract

The dynamic nature of the exohedral - and the -complexes of with has been explored using density functional theory. The ab initio molecular dynamic simulations were performed at 1200 K to investigate the fluxionality of the heptagonal and hexagonal faces of exohedral complexes. Our computations show that the coordination of the faces with fragment reduces its fluxionality to a limited extent. The activation barrier for the inter-conversion of the heptagonal and hexagonal rings in - complex is around 15.2 kcal/mol whereas in the - complex, it is slightly higher at around 19.7 kcal/mol. The coordination with another fragment is found to be equally exergonic, with a barrier for interconversion of 21.5 kcal/mol. The HOMO-LUMO gap is almost similar as the mono-metallated complexes. The di-metallated complexes also show a dynamical behavior of the six and seven membered rings at 1200 K.

Item Type:	Journal Article
Publication:	JOURNAL OF CHEMICAL SCIENCES
Additional Information:	Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	29 Jul 2017 07:36
Last Modified:	29 Jul 2017 07:36
URI:	http://eprints.iisc.ac.in/id/eprint/57509

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