F 2 BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation.

Reactions of laser-ablated B and Al atoms with BF 3 have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F 2 BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F- 11 B-F stretch modes are at 1336.9 and 1202.4 cm -1 for F 2 11 B 11 BF and at 1281.5 and 1180.8 cm -1 for F 2 11 BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F 2 BBF and F 2 BAlF molecules. The bonding difference between boron and aluminum complexes reveals interesting chemistries, and the FB species stabilization by a main group atom was first observed in this article.