Boron-Transition-Metal Triple-Bond FB≡MF2 Complexes

Bing Xu; Wenjing Li; Wenjie Yu; Zhen Pu; Zhaoyi Tan; Juanjuan Cheng; Xuefeng Wang; Lester Andrews

doi:10.1021/acs.inorgchem.9b02318

Boron-Transition-Metal Triple-Bond FB≡MF₂ Complexes

Inorg Chem. 2019 Oct 7;58(19):13418-13425. doi: 10.1021/acs.inorgchem.9b02318. Epub 2019 Sep 24.

Authors

Bing Xu¹, Wenjing Li¹, Wenjie Yu¹, Zhen Pu², Zhaoyi Tan², Juanjuan Cheng¹, Xuefeng Wang¹, Lester Andrews³

Affiliations

¹ School of Chemical Science and Engineering, Shanghai Key Lab of Chemical Assessment and Sustainability , Tongji University , Shanghai , 200092 , China.
² China Academy of Engineering and Physics , Mianyang 621900 , P.R. China.
³ Department of Chemistry , University of Virginia , Charlottesville , Virginia 22904 , United States.

PMID: 31549826
DOI: 10.1021/acs.inorgchem.9b02318

Abstract

The boron-transition-metal triple-bond complexes FB≡MF₂ (M= Ir, Os, Re, W, Ta) were trapped in excess solid neon and argon through metal atom reactions with boron trifluoride and identified by matrix isolation infrared spectroscopy and quantum chemical calculations. The FB≡MF₂ molecule features very high ¹¹B-F stretching frequencies at 1586.6 cm^-1 (Ir), 1526.6 cm^-1 (Os), 1505.5 cm^-1 (Re), and 1453.2 cm^-1 (W), respectively. The very high strength of B≡M bonds with triple-bonding character is confirmed by EDA-NOCV calculations and the active molecular orbital and NBO analysis. The experimental observation of FB stabilization by heavy transition-metal atoms with triple bonds opens the door to design new boron-transition-metal complexes.