DENSITY FUNCTIONAL THEORY CALCULATIONS OF ELECTRON AFFINITIES AND SPIN DENSITIES OF TWO ELECTRON-ACCEPTOR MOLECULES
A. Damian, C. I. Oprea, M. A. GirĊ£u

Abstract. We report and compare quantum chemical calculations providing the electron affinity and the spin density of two electron-acceptor molecules: tetracyanoethylene and tetracyano-p-quino-dimethane. We investigate by means of density functional theory and perturbation theory the electronic structure of the neutral molecules as well as of the anionic radicals, and we examine the roles of the various factors influencing the electron-accepting properties of these molecules.