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) | Zendy

Puchta Ralph | Zendy; Meier Roland | Zendy; van Eikema Hommes Nico J. R. | Zendy; van Eldik Rudi | Zendy

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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)

Author(s) -

Puchta Ralph,

Meier Roland,

van Eikema Hommes Nico J. R.,

van Eldik Rudi

Publication year - 2006

Publication title -

european journal of inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.667

H-Index - 136

eISSN - 1099-0682

pISSN - 1434-1948

DOI - 10.1002/ejic.200600483

Subject(s) - thiourea , chemistry , quantum chemical , density functional theory , transition metal , activation barrier , crystallography , inorganic chemistry , medicinal chemistry , molecule , computational chemistry , catalysis , organic chemistry

The enantiomerisation pathway for {[Pt(thiourea) 4 ]}F + [a model for the C 4 ‐symmetric [Pt(SU) 4 ]SiF 6 (SU = thiourea) complex] and derivatives is explored by density functional theory (B3LYP/LANL2DZp) und 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 Pt 2+ by Pd 2+ and Ni 2+ and the exchange of selenourea and tellurourea increase the barrier. ({[Pt(thiourea) 4 ]}F + : 4.2 kcal/mol, {[Pd(thiourea) 4 ]}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). (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

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