News

Assoc. Prof. Cina Foroutan-Nejad published the last two articles in the journal Chemical Science.

The trihydrogen cation, H3+, is unique in the Universe. It serves as the primary proton reservoir, driving essential astrochemical reactions, and it functions as a thermostat for giant gas planets. H3+ has also a remarkably low photodissociation rate, explained by its exceptionally high first electronic excitation energy (19.3 eV), which is well above the ionization energy of the much more abundant monohydrogen (13.6 eV). In this article, in collaboration with researchers from Sweden, Spain, and France, we have shown that the fundamental property that determines the unique electronic properties of trihydrogen cation is the aromaticity of ground state combined with the antiaromaticity of the excited state of the molecule.

J. M. Toldo, J. K. Staab, E. Matito, C. Foroutan-Nejad, H. Ottosson, „Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H3+”,  Chem. Sci.

Boron-containing heterocycles are attracting growing attention due to their unique electronic structures and effectiveness as electron acceptors in functional organic materials. Among them, boroloborinines, a fused borole–borinine scaffold, constitute a rare class of 8π-electron antiaromatic systems with potential applications in organic electronics. However, their inherent antiaromatic instability has limited synthetic exploration and practical deployment.
In an extensive computational effort, the team from IChO analyzed the effect of heteroatom doping and benzannulation for stabilization of boroleborinines with respect to light and acidic environments to design achievable synthetic targets as a novel family of organic electronics.

M. Y. Mehboob, M. Sheeja, M. Sasar, C. Foroutan-Nejad, „Taming Boroloborinines: Toward Photostable Polycyclic Antiaromatic Hydrocarbons”,  Chem. Sci.