Quadruple bonding between iron and boron in the BFe(CO)3− complex

Chaoxian Chi, Jia-Qi Wang, Han-Shi Hu (), Yang-Yang Zhang, Wan-Lu Li, Luyan Meng, Mingbiao Luo, Mingfei Zhou () and Jun Li ()
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Chaoxian Chi: East China University of Technology
Jia-Qi Wang: Tsinghua University
Han-Shi Hu: Tsinghua University
Yang-Yang Zhang: Tsinghua University
Wan-Lu Li: Tsinghua University
Luyan Meng: East China University of Technology
Mingbiao Luo: East China University of Technology
Mingfei Zhou: Fudan University
Jun Li: Tsinghua University

Nature Communications, 2019, vol. 10, issue 1, 1-6

Abstract: Abstract While main group elements have four valence orbitals accessible for bonding, quadruple bonding to main group elements is extremely rare. Here we report that main group element boron is able to form quadruple bonding interactions with iron in the BFe(CO)3- anion complex, which has been revealed by quantum chemical investigation and identified by mass-selected infrared photodissociation spectroscopy in the gas phase. The complex is characterized to have a B-Fe(CO)3− structure of C3v symmetry and features a B-Fe bond distance that is much shorter than that expected for a triple bond. Various chemical bonding analyses indicate that the complex involves unprecedented B≣Fe quadruple bonding interactions. Besides the common one electron-sharing σ bond and two Fe→B dative π bonds, there is an additional weak B→Fe dative σ bonding interaction. This finding of the new quadruple bonding indicates that there might exist a wide range of boron-metal complexes that contain such high multiplicity of chemical bonds.

Date: 2019
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DOI: 10.1038/s41467-019-12767-5

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