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Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides

Mohandas, P and Singh, S and Chandrasekhar, J (1994) Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides. In: Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 339-351.

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Ab initio MO calculations are performed on a series of ion-molecular and ion pair-molecular complexes of H2O + MX (MX = LiF, LiCl, NaCl, BeO and MgO) systems. BSSE-corrected stabilization energies, optimized geometrical parameters, internal force constants and harmonic vibrational frequencies have been evaluated for all the structures of interest. The trends observed in the geometrical parameters and other properties calculated for the mono-hydrated contact ion pair complexes parallel those computed for the complexes of the individual ions. The bifurcated structures are found to be saddle points with an imaginary frequency corresponding to the rocking mode of water molecules. The solvent-shared ion pair complexes have high interaction energies. Trends in the internal force constant and harmonic frequency values are discussed in terms of ion-molecular and ion-pair molecular interactions.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Academy of Sciences
Keywords: Ab initio MO calculations;hydrogen bonding;force constants; water;metal halides and oxides.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Depositing User: Ms V Mangala
Date Deposited: 04 Aug 2011 04:58
Last Modified: 04 Aug 2011 04:58
URI: http://eprints.iisc.ac.in/id/eprint/36093

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