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Unsaturated trinuclear iron fluoroborylene complexes.

Liancai Xu1, Qian-Shu Li2,3, R Bruce King4,5

  • 1Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou, 450002, People's Republic of China. miss_xulc@126.com.

Journal of Molecular Modeling
|March 19, 2017
PubMed
Summary
This summary is machine-generated.

Density functional theory (DFT) explored unsaturated trinuclear iron fluoroborylene complexes. The study found complex structures with bridging BF and CO groups, indicating significant electronic delocalization in these iron systems.

Keywords:
Density functional theoryFluoroboryleneIronMetal carbonylsMetal-metal bonding

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Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Inorganic Chemistry

Background:

  • Unsaturated trinuclear iron complexes are of interest due to their unique electronic properties and potential catalytic applications.
  • Understanding the structural diversity and bonding modes of ligands in such clusters is crucial for predicting reactivity.
  • Fluoroborylene ligands present novel bonding possibilities compared to traditional carbonyl ligands.

Purpose of the Study:

  • To investigate the structural landscape of unsaturated trinuclear iron fluoroborylene complexes, specifically Fe3(BF)3(CO)n (n=7, 6).
  • To determine the preferred coordination modes of BF and CO ligands in low-energy structures.
  • To analyze the electronic delocalization within the Fe3 core based on Fe-Fe distances.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to explore the potential energy surfaces of the target complexes.
  • Identification and characterization of multiple low-energy isomers within a 15 kcal mol-1 energy window.
  • Analysis of ligand coordination (terminal, edge-bridging, face-bridging) and Fe-Fe bond lengths.

Main Results:

  • Nine and eight low-energy structures were identified for Fe3(BF)3(CO)7 and Fe3(BF)3(CO)6, respectively.
  • All low-energy structures feature exclusively edge- or face-bridging BF groups, with no terminal BF ligands observed.
  • The Fe-Fe distances in the central Fe3 triangles (2.37-2.55 Å) suggest significant electronic delocalization in these unsaturated systems.

Conclusions:

  • The lowest energy structures exhibit a combination of face-bridging and edge-bridging BF ligands.
  • Bridging carbonyl (CO) ligands are also present in some low-energy configurations, contributing to cluster stability.
  • The observed structural features and short Fe-Fe distances highlight the delocalized electronic nature of these unsaturated iron fluoroborylene complexes.