Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)
| Autor: | Philip Mountford, Nikolas Kaltsoyannis, Matthew P. Blake |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
Ytterbium Alkaline earth metal Magnesium Inorganic chemistry chemistry.chemical_element General Chemistry Interaction energy Biochemistry Catalysis Divalent Crystallography Colloid and Surface Chemistry chemistry Density functional theory Molecular orbital Isostructural |
| DOI: | 10.1021/ja207487j |
| Popis: | Reaction of calcium or ytterbium amalgam with [CpFe(CO)(2)](2) (Fp(2)) gave the isostructural heavy alkaline earth or divalent rare earth compounds [MFp(2)(THF)(3)](2) (M = Ca or Yb) containing two direct Ca-Fe (3.0185(6) Å) or Yb-Fe (2.9892(4) Å) bonds. Density functional theory supports experiment in finding shorter Yb-Fe than Ca-Fe distances, and Ziegler-Rauk, molecular orbital, and atoms-in-molecules analyses find the M-Fe bonding to be predominantly electrostatic in nature. The Yb-Fe interaction energy and bond critical point electron density are slightly larger than for Ca-Fe, in agreement with the shorter M-Fe bond in the former. The corresponding reaction for magnesium gave MgFp(2)(THF)(4) with two O-bound Fp moieties and no Mg-Fe bond. |
| Databáze: | OpenAIRE |
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