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F2BMF (M = V, Nb, and Ta) and FBMF2 (M = Nb and Ta): A Combined Matrix Isolation Infrared Spectroscopic and Quantum
Haoyu Ye1, Juanjuan Cheng1, Zhen Pu2
1School of Chemical Science and Engineering, Shanghai Key Lab of Chemical Assessment and Sustainability, Tongji University, Shanghai 200092, China.
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.
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