Chemical Physics Letters, Vol.353, No.5-6, 379-382, 2002
Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)
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. (C) 2002 Elsevier Science B.V. All rights reserved.