• A F Jayaraj

      Articles written in Journal of Chemical Sciences

    • Near infrared spectral studies on interactions of CH3 groups with halide ions

      A F Jayaraj Surjit Singh

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      Near infrared (NIR) spectra in the CH3 stretching first-overtone region for methyl iodide, acetonitrile, nitromethane and dimethyl sulphoxide are discussed in terms of normal mode and local mode descriptions. NIR spectra in this region for solutions of several alkali metal halides and tetraalkyl ammonium halides in these solvents are also reported. It is found that the relative intensity of the cooperative excitation band with respect to the pure overtone excitation band reduces considerably on increase in the concentration of the electrolytes in solution. The results are discussed in terms of the formation of anion-molecular complexes as well as intermode coupling due to kinetic energy and anharmonicity effects.

    • Anion-molecular interaction through CH3 groups: Modelab initio studies

      A F Jayaraj Surjit Singh

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      3-21G, 6–31G and 6–31 +G calculations have been performed on Cr…H3CCl and LiCl…H3CCl complexes with two different configurations each. Optimized geometries, stabilization energies, CH force constants and harmonic vibrational frequencies for CH3Cl and its complexes are reported. Comparison of the calculated frequency shifts of CH-stretching bands of CH3C1, on complexation, with experimental results of related systems indicate that the interaction of Cl- with CH3 group takes place in a linear manner with the CH bond. A lower frequency shift for LiCl…H3CX with reference to the C1-…H3CX complexes is explained on the basis of the reduction of the basicity of Cl- ion in the presence of counter ion in the former complex considered.

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