Molecular complexes of boron trifluoride with some formyl compounds, HCOX (X = H, CH3, NH2, OH, F): effect of substitution, and extension to X = Li, BeH and BH2

Abstract

The complexes formed between boron trifluoride and formaldehyde, acetaldehyde, formamide, formic acid and formyl fluoride have been studied by means of ab initio calculations at the second order level of Møller-Plesset perturbation theory (MP2), using Dunning’s aug-cc-pVTZ basis sets. The structures, the interaction energies, the perturbations of the vibrational spectra and the charge transfers occurring on complexation, both of the BF₃ and of the base moieties, have been determined and the variations in these properties have been rationalized in relation to the nature of the X fragments (X = H, CH₃, NH₂, OH, F). The calculations have been extended to include the putative complexes between BF₃ and the presently unknown compounds HCOLi, HCOBeH and HCOBH₂, in order to complete the range of formyl compound bases with heteroatoms across the whole of the first row of the periodic table.

Keywords: Ab initio calculations, boron trifluoride, molecular complexes, structures, energies, vibrational spectra