F₂BMF (M = B and Al) Molecules: A Matrix Infrared Spectra and Theoretical Calculations Investigation.

ABSTRACT: Reactions of laser-ablated B and Al atoms with BF₃ have been explored in the 4 K excess neon through the matrix isolation infrared spectrum, isotopic substitutions and quantum chemical calculations. The inserted complexes F₂BMF (M = B, Al) were identified by anti-symmetric and symmetric stretching modes of F-B-F, and the F-¹¹B-F stretch modes are at 1336.9 and 1202.4 cm^-1 for F₂¹¹B¹¹BF and at 1281.5 and 1180.8 cm^-1 for F₂¹¹BAlF. The CASSCF analysis, EDA-NOCV calculation and the theory of atoms-in-molecules (AIM) are applied to investigate the bonding characters of F₂BBF and F₂BAlF molecules. The bonding difference between boron and aluminum complexes reveals i

SUBMITTER: Cheng J 

PROVIDER: S-EPMC9867038 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature