Title of article
Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)
Author/Authors
Maréchal، نويسنده , , Jean-Didier and Maseras، نويسنده , , Feliu and Lled?s، نويسنده , , Agust?? and Mouawad، نويسنده , , Liliane and Perahia، نويسنده , , David، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
4
From page
379
To page
382
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.
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1779709
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