Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)

Jean Didier Maréchal, Feliu Maseras, Agustí Lledós, Liliane Mouawad, David Perahia

Research output: Contribution to journalArticleResearchpeer-review

8 Citations (Scopus)

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. © 2002 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)379-382
JournalChemical Physics Letters
Volume353
Issue number5-6
DOIs
Publication statusPublished - 26 Feb 2002

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