Ex-Post Evaluation of Computational Forecast Accuracy: The Potassium Ion Coordination in a Catecholic Compound

In the present work we report a detailed description of the structural features of the protocatechuic potassium salt. The X-ray data collection evidenced a complex structure where there is a struggle between the catecholic and carboxylic functions to coordinate the potassium ion. The experimental data have been analyzed on the basis of various different Molecular Dynamics approaches, and they were compared to previous structural experimental and computational data on similar compounds. An improvement for the Dreiding Force Field for what concerns the K+ ion has been implemented to achieve the computational results.