TY - JOUR
T1 - Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)
AU - Maréchal, Jean Didier
AU - Maseras, Feliu
AU - Lledós, Agustí
AU - Mouawad, Liliane
AU - Perahia, David
PY - 2002/2/26
Y1 - 2002/2/26
N2 - 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. © 2002 Elsevier Science B.V. All rights reserved.
AB - 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. © 2002 Elsevier Science B.V. All rights reserved.
U2 - 10.1016/S0009-2614(02)00033-7
DO - 10.1016/S0009-2614(02)00033-7
M3 - Article
SN - 0009-2614
VL - 353
SP - 379
EP - 382
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -