On the role of heteroatoms in aromatic rings. Insights from 10π main group elements heterorings [(EH)2S2N4]q (E = C, P, B, Si, Al and q = 0, −2)

摘要: Inclusion of heteroatoms into a ring skeleton obtained unique electronic features, which differ from the respective isoelectronic organic counterparts, increasing versatility aromatic molecules. Herein, we evaluate role on and magnetic properties in number inorganic 10π-electron eight-member rings involving [(EH)2S2N4]q (E = C, P, B, Si, Al) series using density functional methods. The inclusion different with electronegativity increased behavior relation to representative [C8H8]2− ring. A deeper analysis response an applied field, terms individual π-orbitals contributions, revealed that differentiation aromaticity originates orbitals major contributions pz heteroatom E, whereas diatropic arise S2N4 core remained similar throughout series. Therefore, effect including certain type can be addressed variation contribution each π-orbital, starting counterpart, appears convenient approach. π-aromatic character observed suggests proposed hypothetical are feasible structures explore synthetically. less counterpart given by Al should lead stable this