Aiming to identify the spiro metallaaromatic systems with potential application value, （C10H10M）2 （M=Ni, Pd, Pt） derivatives were theoretically investigated. （C10H10M）^2 -Isol, which has two 6-membered rings（6...Aiming to identify the spiro metallaaromatic systems with potential application value, （C10H10M）2 （M=Ni, Pd, Pt） derivatives were theoretically investigated. （C10H10M）^2 -Isol, which has two 6-membered rings（6MRs） connected by the M spiro atom, is a 14π-aromatic as a whole plane. （CloH10M）2 -Iso2 has one 6π-aromatic 5MR and one 10π-aromatic 7MR connected by the spiro atom. The free （C10H10M）^2- dianions could not exist due to their rather high frontier orbital energies, while the neutral （C10H10M）Li2 compounds are extremely stable against dissociation. Since （C10H10M）Liz coumponds axe not fully coordinated, they trend to form （C10H10M）Li4^2＋ dications, or even [（C10H10M）Li2]n polymers. Arguably, （C10H10M）^2- planes are not the only examples for spiro metallaaromaticity, their derivatives are also potential material building blocks.展开更多
基金Supported by the National Natural Science Foundation of China（No.21703049）.
文摘Aiming to identify the spiro metallaaromatic systems with potential application value, （C10H10M）2 （M=Ni, Pd, Pt） derivatives were theoretically investigated. （C10H10M）^2 -Isol, which has two 6-membered rings（6MRs） connected by the M spiro atom, is a 14π-aromatic as a whole plane. （CloH10M）2 -Iso2 has one 6π-aromatic 5MR and one 10π-aromatic 7MR connected by the spiro atom. The free （C10H10M）^2- dianions could not exist due to their rather high frontier orbital energies, while the neutral （C10H10M）Li2 compounds are extremely stable against dissociation. Since （C10H10M）Liz coumponds axe not fully coordinated, they trend to form （C10H10M）Li4^2＋ dications, or even [（C10H10M）Li2]n polymers. Arguably, （C10H10M）^2- planes are not the only examples for spiro metallaaromaticity, their derivatives are also potential material building blocks.
