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Different decouplings of the electron propagator were employed to provide theoretical comparison to experimental electron detachment energies for the pyrrolide, imidazolide, and pyrazolide anions. The ab initio electron propagator results were found to be in close agreement with experimental values, and the associated Dyson orbitals provide a detailed catalog of bonding changes as the number and positions of N atoms vary within the set of pentagonal aromatic anions.

The study of properties of aromatic anion species, which is of fundamental importance, is carried out, to understand the relationships between proton transfer in self-assembled monolayers on metal surfaces and nonlinear optical properties in solution and in crystals. Results of polarizabilities of aromatic anions have shown that benzenesulfinate is an anion with exceptional values for beta and that the benzenethiolate shows large values of gamma compared with the rest of anions.

The studies was conducted to calculate the complexes formed by variety of anions with perfluoro derivatives of benzene, napthalene, plyridine, thiophene and furan using DFT (B3LYP/6-31++G(super **) and MP2)6-311++G(super **)) ab initio methods. The AIM analysis of the electron density showed a variety of topologies depending on the aromatic system considered.