Application of DFT models for the prediction of geometries and energies of the transition states in [4+2]-π -electron cycloadditions – research data

The dataset includes molecular structure files with optimized geometries and an Excel file containing the numerical data necessary to reproduce the table “Experimental and theoretically predicted key parameters of stereoisomeric transition states for the (3+2) cycloaddition reaction between (Z)-C,N-diphenylnitrone (1) and (E)-2-phenyl-1-nitroethene (2)” (ΔG≠ values in kcal/mol) provided in the referenced publication. The collection aims to document the computational and experimental parameters of the studied reaction and to support further analysis of its stereochemical and energetic aspects.