Dataset for: Zinc(II) Silanethiolates with Piperazine-Based Ligands: Structural Diversity and Catalytic Activity in Allyl Alcohol Oligomerization

This data set contains computational data supporting the article: "Zinc(II) Silanethiolates with Piperazine-Based Ligands: Structural Diversity and Catalytic Activity in Allyl Alcohol Oligomerization". The data contains two folders. Their content is described below: cartesian coordinates of atoms for all the optimized geometries of compounds 1-4 in the .xyz file format. Optimization was performed with Gaussian 16, by DFT calculations using M11-L/def2-SVP level of theory. data related with determination of mechanism of zinc centre activation for compound 3: .xyz format files of atom coordinates of reactant, product, transition state structure (optimized in Gaussian 16 at the M11-L/def2-SVP level of theory) as well as the calculated minimum energy path of activation (.xyz file). For further details of the calculation methods - see theoretical calculation part of the materials and methods section in the article. Acknowledgements Computations were carried out using the computers of Centre of Informatics Tricity Academic Supercomputer & Network.