Stable complex C_2H_4Al_4Li_3- and its similarity with bicyclo[2.2.0]hex-2-ene: A DFT study

摘要

We propose that complexation of all metal antiaromatic Al_4Li 3- with C_2H_4 may lead to stable C_2H _4Al_4Li 3- species [II(b)]. Complexation leads to the electron transfer from Al_4Li 3- moiety to C_2H_4 and development of aromatic character in the Al_4 ring. Our proposed compound C_2H_4Al_4Li 3- [II(b)] is very similar to the existing organic compound bicyclo[2.2.0]hex-2-ene [I(b)]. The complex C_2H_4Al_4Li 3- [II(b)] can be imagined as an analogue of bicyclo[2.2.0]hex-2-ene [I(b)] achieved by a simple replacement of C_4H_4 in the later with π-isoelectronic Al_4Li 3- moiety in the former.