DFT studies of temperature effect on coordination chemistry of Cu(II)-trimethoprim complexes

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.

Keywords:

• Copper
• trimethoprim
• metallic complexes
• coordination chemistry
• density functional theory (DFT) method

Acknowledgements

Authors acknowledge the Super Computing Lab of National University of Sciences and Technology for providing facilities to complete this project. Authors also acknowledge the Metro and Ambrosia Pharmaceuticals for their support during this study.