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A computational study of the interaction of [7]-helicene with alkali cations and benzene

Saini, S and Deb, BM (2007) A computational study of the interaction of [7]-helicene with alkali cations and benzene. In: Indian journal of Chemistry Section - A, 46 (1). pp. 9-15.

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Official URL: http://nopr.niscair.res.in/handle/123456789/835


Ab initio calculations, using restricted Hartree-Fock, density-functional (DFT) and Moeller-Plesset perturbation theories, have been performed to study the cation-pi interactions between alkali cations and [7]-helicene as well as the interaction between [7]-helicene and benzene. The helical molecule's two terminal benzene rings give the profile of 'crocodile's jaws' which open up to receive the cations, exhibiting the stability of the complexes increasing in the order Na+> K+> Cs+. The binding energies in these cation-pi complexes comprise mainly electrostatic, polarization (including dispersion) and charge transfer contributions. According to DFT, the electrostatic contribution alone is 43% for Na+, 60% for K+ and 75% for Cs+. However, even DFT shows very little stabilization for the helicene-benzene complex so that this interaction between a helical and a neutral molecule cannot serve as a model for DNA-drug interactions due to very little overlap between the pi clouds of the two molecules.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Anka Setty
Date Deposited: 08 Aug 2007
Last Modified: 24 Jan 2012 06:42
URI: http://eprints.iisc.ac.in/id/eprint/11420

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