A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes

The hydroboration of propene with aliphatic, cyclic and aromatic derivatives of oxygen-, sulphur-, and nitrogen-based hydroborating agents has been studied using the ground state density functional theory (DFT) with B3LYP/6-31+G(d). π-complexes and transition states involved in the potential energy surface of the hydroboration reaction were investigated. Thermodynamic data including the activation energies, activation enthalpies, Gibbs free energy of activation and the entropy of activation are all determined.