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Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes

Szczesniak, MM and Piecuch, P and Ratajczak, H and Orvillethomas, WJ and Rao, CNR and Latajka, Z (1985) Theoretical studies of lithium bonding in lithium chloride/aliphatic amine complexes. In: Chemical Physics, 94 (1-2). pp. 55-63.

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In the systematic study of amine … LiCl [amines = NH3, CH3NH2, (CH3)2NH] complexes the possibility of an ion-pair structure and the effect of methylation on the stabilization energy is investigated. ΔEis evaluated by the SCF/4-31G method and augmented by the approximate dispersion energy calculated perturbationally. The interaction energy decreases with the increasing number of methyl groups in the amine. The dispersion energy plays a negligible role in the stabilization of complexes. None of the systems studied are ion pairs; their Li bonds are of a so-called molecular type. Due to the divergence of the multipole expansion, the attempt to correct the 4-31G stabilization energies via the electrostatic energy fails. The relative order of the ΔE in the series of complexes is verified instead in the extended basis set calculation. The lithium bonds are compared with their H-bonded analogues.

Item Type: Journal Article
Publication: Chemical Physics
Publisher: Elsevier Science
Additional Information: The copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 27 Nov 2009 08:52
Last Modified: 19 Sep 2010 05:40
URI: http://eprints.iisc.ac.in/id/eprint/22029

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