| Summary: | Reactions of laser-ablated B and Al atoms with BF<sub>3</sub> 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<sub>2</sub>BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-<sup>11</sup>B-F stretch modes are at 1336.9 and 1202.4 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>B<sup>11</sup>BF and at 1281.5 and 1180.8 cm<sup>−1</sup> for F<sub>2</sub><sup>11</sup>BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F<sub>2</sub>BBF and F<sub>2</sub>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.
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