Abstract
The computational analysis of geometrically different copper-trimethoprim complexes, experimentally formed at two different temperatures, was performed using Density Functional Theory (DFT) method. Initial geometries of copper-trimethoprim complexes 1, 2, and 3 were obtained from crystallographic data. These three geometries of complexes 1, 2, and 3 were fully optimized using B3LYP/BLYP hybrid density functional methods along with 6-31G and LANL2DZ basis sets at two temperatures, 298 and 352 K. The results obtained were compared with the experimental data and show that complex 1 is the most stable geometry while complex 3 is unstable/intermediate geometry and can be converted to stable form after the recrystallization process. Moreover, LANL2DZ basis set gives more accurate (with respect to experimental) results as compared to 6-31G.
Published Version
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