Quantum chemical analysis of the enantiomerisation mechanism of complexes of the type [M-II(XU)(4)]F+ (M = Pt, Pd, Ni; X = S, Se, Te; U = urea)

Puchta R, Meier R, van Eikema Hommes N, van Eldik R (2006)

Publication Status: Published

Publication Type: Journal article

Publication year: 2006

Journal

European Journal of Inorganic Chemistry Wiley-VCH Verlag

Publisher: Wiley-VCH Verlag

Pages Range: 4063-4067

Journal Issue: 20

DOI: 10.1002/ejic.200600483

Abstract

The enantiomerisation pathway for {[Pt(thiourea)4]}F+ [a model for the C-4-symmetric [Pt(SU)(4)]SiF6 (SU = thiourea) complex] and derivatives is explored by density functional theory (B3LYP/LANL2DZp) and the activation barrier for the one-step process from C-4 to C-4' via a C-4 transition state is computed. The substitution of Pt2+ by Pd2+ and Ni2+ and the exchange of selenourea and tellurourea increase the barrier. (([[Pt(thiourea)(4)]}F+: 4.2 kcal/mol, {[Pd(thiourea)(4)f]}F+: 4.5 kcal/mol, {[Ni(thiourea)(4)]}F+: 7.6 kcal/mol, {[Pt(selenourea)(4)]F+: 5.3 kcal/mol, {[Pt(tellurourea)(4)]}F+: 8.8 kcal/mol). (c) Wiley-VCH Verlag GmbH & Co.

Authors with CRIS profile

Ralph Puchta Naturwissenschaftliche Fakultät Roland Meier Lehrstuhl für Anorganische und Metallorganische Chemie Nicolaas van Eikema Hommes Computer-Chemie-Centrum (CCC) Rudi van Eldik Naturwissenschaftliche Fakultät

How to cite

APA:

Puchta, R., Meier, R., van Eikema Hommes, N., & van Eldik, R. (2006). Quantum chemical analysis of the enantiomerisation mechanism of complexes of the type [M-II(XU)(4)]F+ (M = Pt, Pd, Ni; X = S, Se, Te; U = urea). European Journal of Inorganic Chemistry, 20, 4063-4067. https://doi.org/10.1002/ejic.200600483

MLA:

Puchta, Ralph, et al. "Quantum chemical analysis of the enantiomerisation mechanism of complexes of the type [M-II(XU)(4)]F+ (M = Pt, Pd, Ni; X = S, Se, Te; U = urea)." European Journal of Inorganic Chemistry 20 (2006): 4063-4067.

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