Abstract
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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