S_4N_4和Se_4N_4中的跨空同共轭与同芳香性

Through-space Homoconjugation and Homoaromaticity in S_4N_4 and Se_4N_4

通过量子化学计算从理论上证明了具有奇特双楔形笼状结构的S_4N_4和Se_4N_4分子具有同芳香性,其芳香性源于分立的NXN(X=S,Se)结构组元间极强的跨空同共轭效应.

We show,by means of quantum chemical calculations, that two neutral inorganic compounds S4 N4 and Se4 N4, which have long been well-characterized to have peculiar double-wedge cage structures, are homoaromatic.Their aromaticity can be mainly ascribed to the through-space homoconjugation between the separated （NXN）-subunits （X=S,Se）.