G. W. Spitznagel

Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

Abstract Electron affinities of AH n molecules (A = Li to Cl) are estimated by ab initio molecular orbital theory, using isogyric comparisons with the hydrogen molecule. Results agree with experimental data to within 0.1 eV for first-row and most second-row compounds. Electron affinities are predicted for BH, BH 2 , AlH and AlH 2 . BH 2 − is predicted to have a singlet 1 A 1 ground state with the 3 B 1 state lying 0.16 eV higher in energy; the corresponding singlet-triplet difference for AlH 2 − is predicted to be larger, 0.73 eV. Theoretical proton affinities (PA) 0 for the AH n − anions are derived from the same data set.

The relationship between the energies of carbanions, R–, and their lithiated counterparts, RLi. An ab initio study

While the methyl stabilisation energies of fifteen C1–C3 organolithium compounds, RLi, reflect (attentuation factor = 0·71) the methyl stabilisation energies of the corresponding anions, R–, deviations are found when the degree of charge localisation or delocalisation is changed significantly by association with lithium.