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Issue 22, 2008
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The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes

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Abstract

Different analysis of the electron density, namely AIM, ELF and NBO, yield coherent descriptions of the bonding in [urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes, whose geometries have been optimized at the B3LYP/6-311+G(d,p) level of theory. The interactions of these two bases with the alkaline-earth dications are essentially electrostatic, whereas the bonding with Cu2+ has a non-negligible covalent character. As a consequence and in spite of the fact that Cu2+ has practically the same ionic radius as Mg2+, the calculated Cu2+ binding energies are about 1.5 and 2 times larger than Mg2+ and Ca2+ binding energies, respectively. The main difference, however, between Mg2+ or Ca2+ with respect to Cu2+ complexes is due to the fact that Cu2+ is able to oxidize the base. Hence, both [urea-Cu]2+ and [thiourea-Cu]2+ complexes can be viewed as the interaction between urea+˙ or thiourea+˙ radical cations and Cu+.

Graphical abstract: The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes

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Publication details

The article was received on 19 Feb 2008, accepted on 26 Mar 2008 and first published on 30 Apr 2008


Article type: Paper
DOI: 10.1039/B802907E
Citation: Phys. Chem. Chem. Phys., 2008,10, 3229-3235
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    The importance of the oxidative character of doubly charged metal cations in binding neutral bases. [Urea-M]2+ and [thiourea-M]2+ (M = Mg, Ca, Cu) complexes

    C. Trujillo, A. M. Lamsabhi, O. Mó and M. Yáñez, Phys. Chem. Chem. Phys., 2008, 10, 3229
    DOI: 10.1039/B802907E

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