Molecular mechanics for multiple spin states of transition metal complexes

2003 ◽  
pp. 3949 ◽  
Author(s):  
Robert J. Deeth ◽  
David L. Foulis ◽  
Benjamin J. Williams-Hubbard
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Spin States

Transition Metal Complexes with Sulphur Ligands, Part 151 [1]. Ligand Enforced Configurations and Low-Spin States of [FeNS4] Cores in [FeII(L)('pyS4')] Complexes with σ and σ-π Ligands (L = N2H4, pyridine, PMe3, PnPr3; 'pyS4'2- = 2,6-bis(2-mercaptophenylthiomethyl)pyridine (2-))

2001 ◽  
Vol 56 (7) ◽  
pp. 581-588 ◽  
Author(s):  
Dieter Sellmann ◽  
Nicole Blum ◽  
Frank W. Heinemann
Keyword(s):  
Nmr Spectroscopy ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Magnetic Measurements ◽  
Spin States ◽  
X Ray ◽  
Structure Determinations

The reactions of [Fe('pyS4')]2 with PMe3 , PnPr3 , N2H4 and pyridine afforded mononuclear [Fe(L)('pyS4')] complexes with L = PMe3 ( 1 ), PnPr3 (2 ), N2H4 (3) and pyridine (4). NMR spectroscopy, magnetic measurements and X-ray structure determinations revealed that all complexes exhibit frans-thiolate donors and low-spin FeII centres, irrespective of the σ-π or σ ligand character of L. In this regard, the properties of [Fe(L)('pyS4')] complexes strongly contrast with those of [Fe(L)('NHS4')] complexes ('NHS4'2- = 2 ,2 '-bis(2 -mercaptophenylthio)- diethylamine(2 -)) and indicate that the rigid py(CH2)2 entity of the 'pyS42- ligand is able to enforce trans configurations and low-spin states of complexes with [FeNS4 ] cores. In spite of their diamagnetism, confirming the absence of antibonding electrons, all complexes 1 to 4 are highly reactive and rapidly exchange their L ligands for CO to give [Fe(CO)('pyS4')]. Evidence was obtained that the oxidation of [Fe(N'-H4)('pyS4')] (3) yields the diazene complex [μ-N2 H2 {Fe('pyS4’)}2] (5).

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

2003 ◽  
Vol 124 ◽  
pp. 429-441 ◽  
Author(s):  
David Balcells ◽  
Galí Drudis-Solé ◽  
Maria Besora ◽  
Nicole Dölker ◽  
Gregori Ujaque ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Metal Complexes ◽  
Molecular Mechanics ◽  
Transition Metal Complexes ◽  
Critical Issues
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