Unsaturated trinuclear iron fluoroborylene complexes.
The unsaturated trinuclear iron fluoroborylene complexes Fe3(BF)3(CO)n(n = 7, 6) have been studied using density functional theory (DFT). Relatively complicated potential energy surfaces are found with nine and eight structures within 15 kcal mol-1of the lowest energy structures for the Fe3(BF)3(CO)7and Fe3(BF)3(CO)6systems, respectively. In each of these low-energy structures all three BF groups are either edge-bridging or face-bridging but never terminal groups. Some, but not all, of the low-energy structures also have edge-bridging and/or face-bridging CO groups leading to some structures with as many as five bridging groups. The relatively narrow range of Fe-Fe distances in the central Fe3triangles of the Fe3(BF)3(CO)n(n = 7, 6) structures, mainly between 2.37 and 2.55 Å, suggests considerable delocalization in these unsaturated systems. Graphical Abstract The lowest energy Fe3(BF)3(CO)7and Fe3(BF)3(CO)6structures have a face-bridging μ3-BF group with the two remaining BF groups bridging edges. The lowest energy Fe3(BF)3(CO)6structure also has one four-electron donor bridging η2-μ-CO group.
Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou, 450002, People's Republic of China. miss_xulc@126.com.
Liancai
L
Xu
Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, People's Republic of China.|Institute of Chemical Physics, Beijing Institute of Technology, Beijing, 100081, People's Republic of China.
Qian-Shu
QS
Li
Center for Computational Quantum Chemistry, South China Normal University, Guangzhou, 510631, People's Republic of China. rbking@chem.uga.edu.|Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, GA, 30602, USA. rbking@chem.uga.edu.
R Bruce
RB
King
Density functional theory; Fluoroborylene; Iron; Metal carbonyls; Metal-metal bonding