Structural and Electronic Analysis of Lanthanide Complexes: Reactivity May Not Necessarily Be Independent of the Identity of the Lanthanide Atom − A DFT Study | Zendy

Sandra Schinzel | Zendy; Martin Bindl | Zendy; Marc Visseaux | Zendy; Henry Chermette | Zendy

Open Access

Structural and Electronic Analysis of Lanthanide Complexes: Reactivity May Not Necessarily Be Independent of the Identity of the Lanthanide Atom − A DFT Study

Author(s) -

Sandra Schinzel,

Martin Bindl,

Marc Visseaux,

Henry Chermette

Publication year - 2006

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp060876d

Subject(s) - lanthanide , atomic orbital , ionic bonding , chemistry , density functional theory , molecular orbital , computational chemistry , reactivity (psychology) , atom (system on chip) , electron , crystallography , molecule , ion , physics , quantum mechanics , medicine , alternative medicine , organic chemistry , pathology , computer science , embedded system

Density functional theory calculations were used to study a given complex for the whole series of lanthanide cations: [Ln(C3H5)Cp(OMe)] (1) [Ln = La (Z = 57)-Lu (Z = 71)], the radioactive lanthanide promethium (Z = 61) excepted. Contrary to the common assumptions, the calculations suggested a significant, albeit indirect, contribution of f electrons to bonding. Relativistic effects were considered in the calculations of the bonding energies, as well as in geometry optimizations in both spin-restricted and unrestricted formalisms. The unrestricted orbitals were finally used for the analysis of the charges and the composition of the frontier orbitals. It was confirmed that the ionic character was more pronounced for complexes of the late lanthanides.

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