Ab initio study of the cyclohexadienyl anion

Abstract

Ab initio calculations have been performed on the cyclohexadienyl anion using various split-valence basis sets. The best energy is obtained using a more diffuse set than the usual 4-31 G one. The wavefunction is analysed using both Mulliken population analyses and a method, based on projection operators, due to Roby. These analyses indicate that the greatest portion of the anionic charge is located in the para-position, which is in agreement with previous semiempirical predictions.