Abstract
Eigenvalue, eigenvector, and overlap matrix of the cobalt halide complex with thiazolidinethione have been estimated. The theoretically estimated values of ligand field parameters such as Dq, B′, and β are very close to the experimental results. Hence, the theoretical methods based on molecular mechanics calculation can be well relied upon. The eigenvector analysis and population analysis have shown that in bonding only s-and d orbitals are involved both in halides (CoX2) and their complexes (CoX2 · 2L). The involvement of p orbitals is negligible. The sd hybridization is accordingly supported. On the basis of these results sd 3 hybridization is supported. The bond angles, total energy, and ligand field parameters estimated theoretically indicate that thiazolidinethione is coordinated to cobalt through its thioamide sulfur.
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