Author/Authors :
Maréchal، نويسنده , , Jean-Didier and Maseras، نويسنده , , Feliu and Lled?s، نويسنده , , Agust?? and Mouawad، نويسنده , , Liliane and Perahia، نويسنده , , David، نويسنده ,
Abstract :
A combination of pure quantum mechanics (QM) and hybrid quantum mechanics/molecular mechanics (QM/MM) methods shows that the barrier for rotation of the axial ligand in Fe(P)(Im) is below 1 kcal/mol, providing a suitable explanation to the wide variety of arrangements observed in experimental structures.
