Theoretical study on azafullerene structures with many N –N connections, having an opening cavity

Publication date: Available online 21 October 2017 Source:Computational and Theoretical Chemistry Author(s): A.-Reza Nekoei, Sanaz Haghgoo In continuing our investigations on the stability of nitrogen doped heterofullerenes with many N–N connections, other isomers of two molecules C40N20 and C42N18 have been found out which possess a nitrogen chain. In these isomers the nitrogen chain is not in the middle of spherical fullerene, despite the previously introduced NB-isomers containing a nitrogen belt that N–N continuum was in the middle of fullerene molecule. All quantum chemical calculations have been carried out using Gaussian 09W and NBO 5.0 programs, via HF and DFT method at the B3LYP level. Geometrical analysis, energy and frequency calculations express acceptable stability of these isomers with a nitrogen chain. The stability in these structures is a result of breaking some N–N bonds and creation bigger rings for getting rid from the unfavorable strain besides formation of all-carbon hexagonal rings. Ionization potential, electron affinity, electronegativity, HOMO/LUMO surface energies and their gap, dipole moment, polarizability, hyperpolarizability and NBO charges have been calculated for the isomers with a nitrogen chain and compared with those for the NB-isomers, SN-isomers with separated nitrogen atoms, and also with C60 fullerene as a reference. From the results, it is predicted that the objective isomers exhibit more electron acceptor characters than C60...

Source: Computational and Theoretical Chemistry - October 21, 2017 Category: Chemistry Source Type: research