β Scribed by D. Benrabah; R. Arnaud; J-Y. Sanchez
No coin nor oath required. For personal study only.
Ab initio calculations performed on three anions, substituted by strong electron withdrawing groups CF,SO,, brought useful information on the anion geometries and stabilities as well as on the charge delocalization. Thus the carbanion exhibits a planar optimized geometry while, according to HOMO values, the stability vs. oxidation is best for the imide anion. Moreover the absolute hardness, calculated from the HOMO and LUMO energy levels, show that this latter is the hardest base among the three previous anions.
π SIMILAR VOLUMES
An ab initio calculation of the ESR.proton coupling constants in the benzyl radical is reported. The results compare reasonably well with experLrnent aa~d are similar to those obtained from semi-empirical rr electron calculations.
Ab initio calculations are presented for the mo?ecules ClCN and ONCI with optimization of all geometric parameters. Calculated equilibrium geometries for CICN are in good agreement with microwave data; however, the calculated N-Cl distance in ONCL is about 0.1 A shorter than obtained by electron dif