F2BMF (M = V, Nb, and Ta) and FBMF2 (M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation

Haoyu Ye; Juanjuan Cheng; Zhen Pu; Bingyun Ao; Bing Xu

doi:10.1021/acs.jpca.0c05132

F₂BMF (M = V, Nb, and Ta) and FBMF₂ (M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum Chemical Investigation

J Phys Chem A. 2020 Oct 8;124(40):8192-8200. doi: 10.1021/acs.jpca.0c05132. Epub 2020 Sep 24.

Authors

Haoyu Ye¹, Juanjuan Cheng¹, Zhen Pu², Bingyun Ao², Bing Xu¹

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.

PMID: 32902978
DOI: 10.1021/acs.jpca.0c05132

Abstract

Through matrix isolation infrared spectrometry and quantum chemical calculations, the reactions of laser ablated V, Nb, and Ta with boron trifluoride were investigated in excess solid neon at 4 K. The possible reaction products FBMF₂, F₂BMF, and BMF₃ (M = V, Nb, and Ta) were calculated at the B3LYP, BPW91, and CCSD(T) levels of theory. The B-M bond strength in FBMF₂ molecules is confirmed by energy decomposition analysis-natural orbitals for chemical valence calculations, CASSCF calculation, and natural bond orbital analysis, which favors one σ bond and two half π bonds.