Journal of the American Chemical Society, Vol.133, No.11, 3768-3771, 2011
Quantum-Chemical Calculations and IR Spectra of the (F-2)MF2 Molecules (M = B, Al, Ga, In, Tl) in Solid Matrices: A New Class of Very High Electron Affinity Neutral Molecules
Electron-deficient group 13 metals react with F-2 to give the compounds MF2 (M = B, Al, Ga, In, Tl), which combine with F-2 to form a new class of very high electron affinity neutral molecules, (F-2)MF2, in solid argon and neon. These (F-2)MF2 fluorine metal difluoride molecules were identified through matrix IR spectra containing new antisymmetric and symmetric M-F stretching modes. The assignments were confirmed through close comparisons with frequency calculations using DFT methods, which were calibrated against the MF3 molecules observed in all of the spectra. Electron affinities calculated at the CCSD(T) level fall between 7.0 and 7.8 eV, which are in the range of the highest known electron affinities.